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Lattice dynamical and thermodynamical properties of ReB_2,RuB_2,and OsB_2 compounds in the ReB_2 structure 被引量:1
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作者 E.Deligoz K.Colakoglu Y.O.Ciftci 《Chinese Physics B》 SCIE EI CAS CSCD 2012年第10期355-361,共7页
Structural and lattice dynamical properties of ReB2,RuB2,and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient approximation.The present results show ... Structural and lattice dynamical properties of ReB2,RuB2,and OsB2 in the ReB2 structure are studied in the framework of density functional theory within the generalized gradient approximation.The present results show that these compounds are dynamically stable for the considered structure.The temperature-dependent behaviors of thermodynamical properties such as internal energy,free energy,entropy,and heat capacity are also presented.The obtained results are in good agreement with the available experimental and theoretical data. 展开更多
关键词 ab initio calculations lattice dynamical properties thermodynamical properties DIBORIDES
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Molecular dynamics simulation of thermodynamical properties of copper clusters
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作者 毋志民 王新强 杨嫒嫒 《Chinese Physics B》 SCIE EI CAS CSCD 2007年第2期405-410,共6页
The melting and freezing processes of CUN (N =180, 256, 360, 408, 500, 628 and 736) nanoclnsters are simulated by using micro-canonical molecular dynamics simulation technique, The potential energies and the heat ca... The melting and freezing processes of CUN (N =180, 256, 360, 408, 500, 628 and 736) nanoclnsters are simulated by using micro-canonical molecular dynamics simulation technique, The potential energies and the heat capacities as a function of temperature are obtained. The results reveal that the melting and freezing points increase almost linearly with the atom number in the cluster increasing. All copper nanoclusters have negative heat capacity around the melting and freezing points, and hysteresis effect in the melting/freezing transition is derived in CUN nanoclusters for the first time. 展开更多
关键词 Copper Cluster thermodynamical properties Molecular Dynamics
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Solubility measurement,correlation and thermodynamic properties of 2,3,4-trichloro-1,5-dinitrobenzene in fifteen mono-solvents at temperatures from 278.15 to 323.15 K 被引量:1
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作者 Yun-Zhang Liu Lu-Yao Zhang +3 位作者 Dan He Li-Zhen Chen Zi-Shuai Xu Jian-Long Wang 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2023年第6期224-233,共10页
The solubility of 2,3,4-trichloro-1,5-dinitrobenzene(TCDNB) was measured by a laser dynamic method over the temperature range from 278.15 K to 323.15 K under 0.1 MPa in fifteen mono-solvents(methanol,ethanol,isopropan... The solubility of 2,3,4-trichloro-1,5-dinitrobenzene(TCDNB) was measured by a laser dynamic method over the temperature range from 278.15 K to 323.15 K under 0.1 MPa in fifteen mono-solvents(methanol,ethanol,isopropanol,n-butanol,toluene,dichloromethane,chloroform,tetrachloromethane,1,2-dichloroethane,acetone,ethyl acetate,acetonitrile,N-methylpyrrolidone(NMP),N,Ndimethylformamide dimethyl sulfoxide(DMF),dimethyl sulfoxide(DMSO).The solubility of TCDNB could be increased with increasing temperature in fifteen mono-solvents.TCDNB solubility is in the following order at 298.15 K:NMP>DMF>DMSO>toluene>acetone>ethyl acetate>dichloromethane>1,2-dich loroethane>chloroform>acetonitrile>tetrachloromethane>methanol>ethanol>n-butanol>isopropanol.The KAT-LSER model was used to investigate the solvent effect,which revealed that the hydrogen bond acidity of solvents has a greater effect on TCDNB solubility.The van't Hoff model,the modified Apelblat model,theλh model,and the non-random two liquid(NRTL)model were used to correlate the solubility of TCDNB.The calculated solubility data agreed well with the experimental data,and the modified Apelblat model fit best.Furthermore,the van't Hoff and Gibbs equations were also used to calculate the dissolution thermodynamic properties of TCDNB in various solvents.TCDNB dissolution could be an enthalpy-driven,non-spontaneous,and endothermic process in fifteen mono-solvents.The determination and fitting solubility of TCDNB,as well as the calculation of its thermodynamic properties,would be critical in the purification and crystallization of its preparation process research. 展开更多
关键词 2 3 4-Trichloro-1 5-dinitrobenzene(TCDNB) Solid-liquid equilibrium Laser dynamic method Solubility model Thermodynamics properties
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Structure, Formation, Properties, and Application of Calcium and Magnesium Silicate Hydrates System—A Review 被引量:1
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作者 肖建敏 LI Hui HU Yaru 《Journal of Wuhan University of Technology(Materials Science)》 SCIE EI CAS CSCD 2023年第3期604-615,共12页
In order to expand the advantages of strong durability and high compressive strength of calcium silicate hydrates(C-S-H),at the same time to make up for the poor early mechanical strength of magnesium silicate hydrate... In order to expand the advantages of strong durability and high compressive strength of calcium silicate hydrates(C-S-H),at the same time to make up for the poor early mechanical strength of magnesium silicate hydrates (M-S-H),we present the features and advantages of C-S-H and M-S-H and a comprehensive review of the progress on CaO-MgO-SiO_(2)-H_(2)O.Moreover,we systematically describe natural calcium and magnesium silicate minerals and thermodynamic properties of CaO-MgO-SiO_(2)-H_(2)O.The effect of magnesium on C-S-H and calcium on M-S-H is summarized deeply;the formation and structural feature of CaO-MgO-SiO_(2)-H_(2)O is also explained in detail.Finally,the development of calcium and magnesium silicate hydrates in the future is pointed out,and the further research is discussed and estimated. 展开更多
关键词 calcium and magnesium silicate hydrates thermodynamic properties STABILITY structural feature
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Microstructure characteristics and thermodynamic properties of A357-SiCp/A357 layered composites prepared by semi-solid vacuum stirring suction casting
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作者 Zhen-lin Zhang Ying Xiao +3 位作者 Jun Xu Feng-liang Tan Li Wang Min He 《China Foundry》 SCIE CAS CSCD 2023年第2期108-114,共7页
A357-SiCp/A357 layered composites were prepared using a semi-solid vacuum stirring suction casting method.The microstructures,mechanical properties,and thermal conductivities of the composites fabricated under differe... A357-SiCp/A357 layered composites were prepared using a semi-solid vacuum stirring suction casting method.The microstructures,mechanical properties,and thermal conductivities of the composites fabricated under different suction casting processes were compared.Additionally,the microstructural evolution characteristics and performance enhancement mechanism of the A357-SiCp/A357 layered composites were discussed.The results demonstrate that suction casting at 610°C with a low solid phase ratio can significantly enhance the material density and reduce the agglomeration of SiCp.The A357-SiC_(p)/A357 interface is clear and straight with good bonding.With an increase in the suction casting temperature,the bending resistance and thermal conductivity of the A357-SiC_(p)/A357 layered composites exhibit a trend of significantly increase at first and then slowly decrease owing to casting defects,interface bonding,and SiCp distribution.Compared with SiCp/A357 composites,the bending strength,deflection,and thermal conductivity of the A357-SiCp/A357 layered composites increase from 257 MPa,1.07 mm,and 155.72 W·(m·K)^(-1) to 298 MPa,2.1 mm,and 169.86 W·(m·K)^(-1),respectively.This study provides a reference for improving the rheological casting of aluminum matrix layered composites. 展开更多
关键词 SEMI-SOLID vacuum stirring suction casting SiCp/A357 layered composites thermodynamic properties rheological casting
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Study of the Thermodynamic Properties of Thermal Plasmas of Fluoroalkylamine-Air Mixtures
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作者 Pafadnam Ibrahim Kohio Nièssan +3 位作者 Yaguibou Wêpari Charles Kagoné Abdoul Karim Koalaga Zacharie André Pascal 《Advances in Materials Physics and Chemistry》 CAS 2023年第5期85-100,共16页
Knowledge of thermodynamic properties as well as parameters such as energy density and power flow isimportant for modeling thermal plasmas of fluoroalkylamine-air mixtures. In this paper, these thermodynamic prop... Knowledge of thermodynamic properties as well as parameters such as energy density and power flow isimportant for modeling thermal plasmas of fluoroalkylamine-air mixtures. In this paper, these thermodynamic properties of fluoroalkylamine-air mixture plasmas are calculated in a temperature range of 500 K to 20,000 K at atmospheric pressure and local thermodynamic equilibrium (LTE). The Gibbs free energy minimization method is used to determine the chemical equilibrium compositions of the plasmas that are needed to calculate the thermodynamic properties. These thermodynamic properties are then used to calculate the energy density and power flow of these plasmas. The variation of the energy density is related to the variations of the density and mass enthalpy. We notice that, this energy density increases with the percentage of air in the mixture for temperatures higher than 7000 K. The power flow, which depends also on density, enthalpy mass and sound speed, increases with the percentage of air in the same temperature range. Energy density and power flow results show that increasing air percentage in the mixture can be more interesting for damaging gaseous chemical species such as CF<sub>2</sub>, CO, HCN, and HF appearing at low temperatures with high concentrations. 展开更多
关键词 Fluoroalkylamine Thermodynamic properties Chemical Composition En-ergy Density Power Flow
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First Principles Investigation of the Structure and Properties of Superconducting Cubic Protactinium Hydride PaH3
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作者 Tao Liu Tao Gao 《Journal of Applied Mathematics and Physics》 2023年第4期1113-1123,共11页
Cubic protactinium hydrides are very important existing form in superconducting protactinium hydrogen series. In this work, the ground state structure and properties of cubic PaH<sub>3</sub> have been stud... Cubic protactinium hydrides are very important existing form in superconducting protactinium hydrogen series. In this work, the ground state structure and properties of cubic PaH<sub>3</sub> have been studied using the DFT + U method. This systematic study for two bulk properties includes the electronic structures, phonon dispersion curves, structural, mechanical and thermodynamic properties under the effective coulomb U and exchange J PBE + U parameters. Structural relaxation results show that the Pa-H and Pa-Pa distances in α-PaH<sub>3</sub> are significantly higher than that in β-PaH<sub>3</sub>, and the H-H distances in α-PaH<sub>3</sub> are slightly smaller than that in β-PaH<sub>3</sub>. For the ground state electronic structures of α-PaH<sub>3</sub> and β-PaH<sub>3</sub>, we found that α-PaH<sub>3</sub> and β-PaH<sub>3</sub> are metallic, and the protactinium 5f electronic states and hydrogen have obvious bonding effect, resulting in weakening of the material’s metallicity. This is consistent with observations for the other actinide hydrides such as ThH<sub>3</sub> and UH<sub>3</sub>. The phonon spectrum calculations reveal that the PBE and PBE + U methods give quite different frequencies for the optical branches of phonons of α-PaH<sub>3</sub> and β-PaH<sub>3</sub>. In addition, by including the vibrational entropy and the ZPE using the phonon frequencies obtained from the optimized unit cells we predict that the β-PaH<sub>3</sub> phase can not transit into α-PaH<sub>3</sub> phase above room temperature. 展开更多
关键词 α-PaH3 and β-PaH3 Electronic properties Mechanical properties Thermodynamic properties Density Functional Theory (DFT)
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Research on Thermodynamic Properties of Polybrominated Diphenylamine by Neural Network 被引量:19
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作者 堵锡华 庄文昌 +1 位作者 史小琴 冯长君 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2015年第1期59-64,I0001,I0002,共8页
Based on the location of bromine substituents and conjugation matrix, a new substituent po- sition index ~X not only was defined, but also molecular shape indexes Km and electronega- tivity distance vectors Mm of diph... Based on the location of bromine substituents and conjugation matrix, a new substituent po- sition index ~X not only was defined, but also molecular shape indexes Km and electronega- tivity distance vectors Mm of diphenylamine and 209 kinds of polybrominated diphenylamine (PBDPA) molecules were calculated. Then the quantitative structure-property relationships (QSPR) among the thermodynamic properties of 210 organic pollutants and 0X, K3, M29, M36 were founded by Leaps-and-Bounds regression. Using the four structural parameters as input neurons of the artificial neural network, three satisfactory QSPR models with network structures of 4:21:1, 4:24:1, and 4:24:1 respectively, were achieved by the back-propagation algorithm. The total correlation coefficients R were 0.9999, 0.9997, and 0.9995 respectively and the standard errors S were 1.036, 1.469, and 1.510 respectively. The relative mean deviation between the predicted value and the experimental value of Sθ, AfHe and △fGθ- were 0.11%, 0.34% and 0.24% respectively, which indicated that the QSPR models had good stability and superior predictive ability. The results showed that there were good nonlinear correlations between the thermodynamic properties of PBDPAs and the four structural pa- rameters. Thus, it was concluded that the ANN models established by the new substituent position index were fully applicable to predict properties of PBDPAs. 展开更多
关键词 Polybrominated diphenylamine Neural networks Molecular shape index Elec-tronegativity distance vector Substituent position index Thermodynamic properties
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First principles investigation of binary intermetallics in Mg-Al-Ca-Sn alloy:Stability,electronic structures,elastic properties and thermodynamic properties 被引量:8
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作者 王峰 孙士杰 +3 位作者 于波 张峰 毛萍莉 刘正 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2016年第1期203-212,共10页
The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_(17)Al_(12), Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the ... The structural stability, electronic structures, elastic properties and thermodynamic properties of the main binary phases Mg_(17)Al_(12), Al_2Ca, Mg_2 Sn and Mg_2 Ca in Mg-Al-Ca-Sn alloy were determined from the first-principles calculation. The calculated lattice parameters are in good agreement with the experimental and literature values. The calculated heats of formation and cohesive energies show that Al_2Ca has the strongest alloying ability and structural stability. The densities of states(DOS), Mulliken electron occupation number, metallicity and charge density difference of these compounds are given. The elastic constants of Mg_(17)Al_(12), Al_2Ca, Mg_2 Sn and Mg_2 Ca phases are calculated, and the bulk moduli, shear moduli, elastic moduli and Poisson ratio are derived. The calculations of thermodynamic properties show that the Gibbs free energies of Al_2Ca and Mg_2 Sn are lower than that of Mg_(17)Al_(12), which indicates that Al_2Ca and Mg_2 Sn are more stable than Mg_(17)Al_(12) phase. Hence, the heat resistance of Mg-Al-based alloys can be improved by adding Ca and Sn additions. 展开更多
关键词 Mg-Al alloy first-principles calculation electronic structure elastic properties thermodynamic properties
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Elastic and thermodynamic properties of Re_2N at high pressure and high temperature 被引量:1
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作者 张美光 闫海燕 +1 位作者 魏群 黄多辉 《Transactions of Nonferrous Metals Society of China》 SCIE EI CAS CSCD 2013年第12期3714-3721,共8页
First principles calculations are preformed to systematically investigate the elastic and thermodynamic properties of Re2N at high pressure and high temperature. The Re2N exhibits a clear elastic anisotropy and the el... First principles calculations are preformed to systematically investigate the elastic and thermodynamic properties of Re2N at high pressure and high temperature. The Re2N exhibits a clear elastic anisotropy and the elastic constants C11 and C33 vary rapidly in comparison with the variations in C12, C13 and C44 at high pressure. In addition, bulk modulus B, elastic modulus E, and shear modulus Gas a function of crystal orientations for Re2N are also investigated for the first time. The tensile directional dependences of the elastic modulus obey the following trend: [0001] [1211] [1010] [1011]EEEE〉〉〉 . The shear moduli of Re2N within the (0001) basal plane are the smallest and greatly reduce the resistance of against large shear deformations. Based on the quasi-harmonic Debye model, the dependences of Debye temperature, Grüneisen parameter, heat capacity and thermal expansion coefficient on the temperature and pressure are explored in the whole pressure range from 0 to 50 GPa and temperature range from 0 to 1600 K. 展开更多
关键词 Re2N transition metal nitrides elastic properties thermodynamic properties
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Elasticity and Thermodynamic Properties of EuS Related to Phase Transition 被引量:1
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作者 刘强 彭枫 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 2014年第4期387-393,J0001,共8页
First-principles calculations of the crystal structures, phase transition, and elastic properties of EuS have been carried out with the plane-wave pseudopotential density functional theory method. The calculated value... First-principles calculations of the crystal structures, phase transition, and elastic properties of EuS have been carried out with the plane-wave pseudopotential density functional theory method. The calculated values are in very good agreement with experimental data as well as some of the existing model calculations. The dependence of the elastic constants, the aggregate elastic modulus, and the elastic anisotropy on pressure have been investigated. Moreover, the variation of the Poisson's ratio, Debye temperature, and the compressional and shear elastic wave velocities with pressure have been investigated for the first time. Through the quasi-harmonic Debye model, the thermal expansions, heat capacities, Grneisen parameters and Debye temperatures dependence on the temperature and pressure are obtained in the pressure range from 0 GPa to 60 GPa and temperature range from 0 K to 800 K. 展开更多
关键词 EUS FIRST-PRINCIPLES Pressure effect Thermodynamic properties
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An ab initio investigation of vibrational, thermodynamic, and optical properties of Sc_2AlC MAX compound 被引量:1
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作者 M A Ali M T Nasir +2 位作者 M R Khatun A K M A Islam S H Naqib 《Chinese Physics B》 SCIE EI CAS CSCD 2016年第10期103-108,共6页
The structural vibrational, thermodynamical, and optical properties of potentially technologically important, weakly coupled MAX compound, Sc2 Al C are calculated using density functional theory(DFT). The structural p... The structural vibrational, thermodynamical, and optical properties of potentially technologically important, weakly coupled MAX compound, Sc2 Al C are calculated using density functional theory(DFT). The structural properties of ScAlC are compared with the results reported earlier. The vibrational, thermodynamical, and optical properties are theoretically estimated for the first time. The phonon dispersion curve is calculated and the dynamical stability of this compound is investigated. The optical and acoustic modes are observed clearly. We calculate the Helmholtz free energy(F), internal energy(E), entropy(S), and specific heat capacity(Cv) from the phonon density of states. Various optical parameters are also calculated. The reflectance spectrum shows that this compound has the potential to be used as an efficient solar reflector. 展开更多
关键词 MAX compound phonon dispersion thermodynamical properties optical properties
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First Principles Calculations for Corrosion in Mg-Li-Al Alloys with Focus on Corrosion Resistance: A Comprehensive Review
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作者 Muhammad Abdullah Khan Muhammad Usman Yuhong Zhao 《Computers, Materials & Continua》 SCIE EI 2024年第11期1905-1952,共48页
This comprehensive review examines the structural,mechanical,electronic,and thermodynamic properties of Mg-Li-Al alloys,focusing on their corrosion resistance and mechanical performance enhancement.Utilizing first-pri... This comprehensive review examines the structural,mechanical,electronic,and thermodynamic properties of Mg-Li-Al alloys,focusing on their corrosion resistance and mechanical performance enhancement.Utilizing first-principles calculations based on Density Functional Theory(DFT)and the quasi-harmonic approximation(QHA),the combined properties of the Mg-Li-Al phase are explored,revealing superior incompressibility,shear resistance,and stiffness compared to individual elements.The review highlights the brittleness of the alloy,supported by B/G ratios,Cauchy pressures,and Poisson’s ratios.Electronic structure analysis shows metallic behavior with varied covalent bonding characteristics,while Mulliken population analysis emphasizes significant electron transfer within the alloy.This paper also studied thermodynamic properties,including Debye temperature,heat capacity,enthalpy,free energy,and entropy,which are precisely examined,highlighting the Mg-Li-Al phase sensitive to thermal conductivity and thermal performance potential.Phonon density of states(PHDOS)confirms dynamic stability,while anisotropic sound velocities reveal elastic anisotropies.This comprehensive review not only consolidates the current understanding of the Mg-Li-Al alloy’s properties but also proposes innovative strategies for enhancing corrosion resistance.Among these strategies is the introduction of a corrosion barrier akin to the Mg-Li-Al network,which holds promise for advancing both the applications and performance of these alloys.This review serves as a crucial foundation for future research aimed at optimizing alloy design and processing methods. 展开更多
关键词 First-principles calculations Mg-Li-Al alloys corrosion resistance thermodynamic properties mechanical properties
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Effect of stoichiometry and Cu-substitution on the phase structure and hydrogen storage properties of Ml-Mg-Ni-based alloys 被引量:8
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作者 Yuan Li Yang Tao Quan Huo 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS CSCD 2015年第1期86-93,共8页
To improve the electrochemical properties of rare-earth-Mg-Ni-based hydrogen storage alloys, the effects of stoichiometry and Cu-substitution on the phase structure and thermodynamic properties of the alloys were stud... To improve the electrochemical properties of rare-earth-Mg-Ni-based hydrogen storage alloys, the effects of stoichiometry and Cu-substitution on the phase structure and thermodynamic properties of the alloys were studied. Nonsubstituted Ml0.80Mg0.20(Ni2.90Co0.50-Mn0.30Al0.30)x (x=0.68, 0.70, 0.72, 0.74, 0.76) alloys and Cu-substituted Ml0.80Mg0.20(Ni2.90Co0.50-yCuyMn0.30Al0.30)0.70 (y=0, 0.10, 0.30, 0.50) alloys were prepared by induction melting. Phase structure analysis shows that the nonsubstituted alloys consist of a LaNi5 phase, a LaNi3 phase, and a minor La2Ni7 phase;in addition, in the case of Cu-substitution, the Nd2Ni7 phase appears and the LaNi3 phase vanishes. Ther-modynamic tests show that the enthalpy change in the dehydriding process decreases, indicating that hydride stability decreases with in-creasing stoichiometry and increasing Cu content. The maximum discharge capacity, kinetic properties, and cycling stability of the alloy electrodes all increase and then decrease with increasing stoichiometry or increasing Cu content. Furthermore, Cu substitution for Co ame-liorates the discharge capacity, kinetics, and cycling stability of the alloy electrodes. 展开更多
关键词 hydrogen storage alloys electrode materials STOICHIOMETRY SUBSTITUTION phase structure thermodynamic properties electro-chemical properties
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Phase stability,electronic,elastic and thermodynamic properties of Al-RE intermetallics in Mg-Al-RE alloy:A first principles study 被引量:8
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作者 H.L.Chen L.Lin +1 位作者 P.L.Mao Z.Liu 《Journal of Magnesium and Alloys》 SCIE EI CAS 2015年第3期197-202,共6页
Electronic structure and elastic properties of Al_(2)Y,Al_(3)Y,Al_(2)Gd and Al_(3)Gd phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The g... Electronic structure and elastic properties of Al_(2)Y,Al_(3)Y,Al_(2)Gd and Al_(3)Gd phases were investigated by means of first-principles calculations from CASTEP program based on density functional theory(DFT).The ground state energy and elastic constants of each phase were calculated,the formation enthalpy(ΔH),bulk modulus(B),shear modulus(G),Young's modulus(E),Poisson's ratio(ν)and anisotropic coefficient(A)were derived.The formation enthalpy shows that Al_(2)RE is more stable than Al_(3)RE,and Al-Y intermetallics have stronger phase stability than Al-Gd intermetallics.The calculated mechanical properties indicate that all these four intermetallics are strong and hard brittle phases,it may lead to the similar performance when deforming due to their similar elastic constants.The total and partial electron density of states(DOS),Mulliken population and metallicity were calculated to analyze the electron structure and bonding characteristics of the phases.Finally,phonon calculation was conducted,and the thermodynamic properties were obtained and further discussed. 展开更多
关键词 First-principles calculation Phase stability Electronic structure Elastic properties Thermodynamic properties
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Structural,phonon,elastic,thermodynamic and electronic properties of Mg-X(X=La,Nd,Sm)intermetallics:The first principles study 被引量:6
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作者 S.Rameshkumar G.Jaiganesh V.Jayalakshmi 《Journal of Magnesium and Alloys》 SCIE EI CAS 2019年第1期166-185,共20页
We show the results of first-principles calculations of structural,phonon,elastic,thermal and electronic properties of the Mg-X inter-metallics in their respective ground state phase and meta-stable phases at equilibr... We show the results of first-principles calculations of structural,phonon,elastic,thermal and electronic properties of the Mg-X inter-metallics in their respective ground state phase and meta-stable phases at equilibrium geometry and the studied pressure range.Phonon dispersion spectra for these compounds were investigated by using the linear response technique.The phonon spectra do not show any abnormality in their respective ground state phase.The respective ground states phases of the studied system remain stable within the studied pressure range.Electronic and thermodynamic properties were derived by analysis of the electronic structures and quasi-harmonic approximation.The mixed bonding character of the Mg-X intermetallics is revealed by Mg-X bonds,and it leads the metallic nature.Most of the contribution originated from X ions d like states at Fermi level compared to that of Mg ion in these intermetallics.In this work,we also predicted the melting temperature of these intermetallics and evaluated the Debye temperature by using elastic constants. 展开更多
关键词 Mg-X intermetallics First principle calculation Heat of formation Elastic constants Electronic and phonon properties Thermodynamic property
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Study on structural,mechanical and thermodynamic properties of TiAl alloy under high pressure based on first-principles
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作者 邓世杰 赵宇宏 +1 位作者 文志勤 韩培德 《Journal of Measurement Science and Instrumentation》 CAS CSCD 2017年第2期147-153,共7页
The effect of pressure on structural, mechanical properties as well as the temperature dependence of thermodynamic properties of TiAl alloy are investigated by implementing first-principles calculations. The results s... The effect of pressure on structural, mechanical properties as well as the temperature dependence of thermodynamic properties of TiAl alloy are investigated by implementing first-principles calculations. The results show that the volume decrea-ses with the pressure increasing. We calculated the CtJ at various pressures and all the results satisfy mechanical stability crite-ria, thus the TiAl alloy is mechanically stable. The elastic constants? bulk modulus and shear modulus calculated are well in a-greement with the calculated values at zero the pressure. The bulk modulus and shear modulus increase with the pressure in-creasing, which reflects the deformation resistance, and accordingly, deformation resistance can be strengthened with the in-crease of pressure. The brittle nature of TiAl alloy turns to ductile nature in 10 - 20 GPa . The Debye temperature, linear ther-mal expansion and heat capacity are calculated using the quasi-harmonic Debye model under the pressure ranging from 0 to 50 GPa and the temperature ranging from 0 to 1 000 K, which are useful to investigate the effect of temperature and pressure on thermodynamic parameters. Finally, electronic structure is calculated at various pressures,and it can be found that the peak intensity decreases with increasing pressure and the the strength of d-d orbital of Ti is weakened but the ductility is enhanced. 展开更多
关键词 TiAl alloy FIRST-PRINCIPLES crystal structure elastic properties thermodynamic properties electronic structure
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Theoretic Study of 3-(4-N-Maleimido)-phenyl-2,4-dihydro-2H-1,3-benzoxazine Molecular Structure,Spectrum and Thermodynamic Properties 被引量:7
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作者 陈自然 徐友辉 陶果 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2011年第12期1691-1698,共8页
The geometric structures,electronic absorption spectrum,and thermodynamic pro-perties of 3-(4-N-maleimido)-phenyl-2,4-dihydro-2H-1,3-benzoxazine molecule were studied at the B3LYP/6-311+G* level by density functio... The geometric structures,electronic absorption spectrum,and thermodynamic pro-perties of 3-(4-N-maleimido)-phenyl-2,4-dihydro-2H-1,3-benzoxazine molecule were studied at the B3LYP/6-311+G* level by density functional theory.The results show that three rings of this molecule are in different planes.In gas,absorption wavelength of the lowest energy excitation was obtained at 503 nm,and solvents made it blue-shifted by 3-7 nm,both corresponding to the electron transition of HOMO → LUMO.At 298.15 K,the standard molar formed enthalpy and free energy of the title compound molecule were-549.43 and-273.37 kJ·mol-1,respectively. 展开更多
关键词 MALEIMIDE BENZOXAZINE density functional theory spectra thermodynamic properties
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PROPERTIES AND THERMODYNAMICS OF ADSORPTION OF BENZOIC ACID ONTO XAD-4 AND A WATER-COMPATIBLE HYPERCROSSLINKED ADSORBENT 被引量:5
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作者 刘福强 《Chinese Journal of Polymer Science》 SCIE CAS CSCD 2003年第3期317-324,共8页
The adsorption behavior of benzoic acid onto a water-compatible hypercrosslinked polymeric adsorbent NJ-8 wascompared with that onto macroporous Amberlite XAN-4. This paper focuses on the static equilibrium adsorption... The adsorption behavior of benzoic acid onto a water-compatible hypercrosslinked polymeric adsorbent NJ-8 wascompared with that onto macroporous Amberlite XAN-4. This paper focuses on the static equilibrium adsorption behaviors,the adsorption thermodynamics and the column dynamic adsorption profiles. Five isotherm models are used to fit the results.This shows that the Freundlich equation can give a perfect fit. The specific surface area of NJ-8 is about as high as that ofAmberlite XAD-4, but the adsorbing capacity for benzoic acid on NJ-8 is about 14.9%-64.8% higher than that on AmberliteXAD-4, which is attributed to its microporous mechanism and partial polarity. The negative values of the adsorptionenthalpy are indicative of an exothermic process. Both enthalpy and free energy changes of adsorption manifest a physicalsorption process. The negative values of the adsorption entropy indicate that adsorption is well consistent with the restrictedmobilities and the configurations of the adsorbed molecules on the surface of the studied adsorbents with superficialheterogeneity. Both adsorbents were used in mini-column experiments to demonstrate the higher breakthrough adsorbing capacity of the hypercrosslinked polymeric adsorbent NJ-8 to benzoic acid, as compared with that of Amberlite XAD-4. 展开更多
关键词 Hypercrosslinked polymeric adsorbent Benzoic acid Adsorption behaviors Thermodynamic properties Minicolumn adsorption
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