摘要
系统地阐述了用于金属/陶瓷界面稳定性研究的第一原理热力学方法。首先介绍了第一原理热力学方法的理论基础,在第一原理计算中引入了化学势的概念,通过连接能把第一原理计算值与热力学参数(活度,气体偏压)连接起来,构成了第一原理热力学计算的基本理论基础。其次给出了第一原理热力学方法用于金属/Al2O3界面研究的具体例子,如Ni/Al2O3的界面结构稳定性与环境变量活度、氧偏压和化学势差之间的定量关系,进一步阐述该方法的有效性。
The methodology of ab initio thermodynamics is presented systematically for study of the structural stability of metal/ceramic interfaces. Firstly, the theoretical fundamental of ab initio thermodynamic method is described. The chemical potential is introduced into ab initio calculations of interfacial energy, so that the link between ab initio data and thermodynamic parameters （ activity, partial pressure） can be established. The free energies connecting ab initio with thermodynamic standard states are called connection energies. Then, several examples of model interfaces （such as Ag/Al2O3, Ni/Al2O3 ） calculated by ab initio thermodynamics are given to further illustrate its effectiveness, for instance, the quantitative relationship between the interface structural stability of Ni/Al2O3 and the environment variables （activity, oxygen partial pressure） and chemical potential difference.
出处
《中国材料进展》
CAS
CSCD
2009年第3期13-16,共4页
Materials China
基金
国家自然科学基金(50825205,50821004,50820145203)
中国科学院知识创新工程项目(KGCX2-YW-206)资助
关键词
金属/陶瓷界面
第一原理热力学方法
化学势
活度
偏压
metal/ceramic interfaces
ab initio thermodynamic method
chemical potential
activity
partial pressure
