摘要
A first-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the energetic and electronic structures of intermetallic compounds of Mg-Al-Ca alloy, such as Al2Ca, Al4Ca and Mg2Ca. The negative formation heat, the cohesive energies and Gibbs energies of these compounds were estimated from the electronic structure calculations, and their structural stability was also analyzed. The results show that Al2Ca phase has the strongest alloying ability as well as the highest structural stability, next Al4Ca, finally Mg2Ca. After comparing the density of states of Al2Ca, Al4Ca and Mg2Ca phases, it is found that the highest structural stability of Al2Ca is attributed to an increase in the bonding electron numbers in lower energy range below Fermi level, which mainly originates from the contribution of valence electron numbers of Ca(s) and Ca(p) orbits, while the lowest structural stability of Mg2Ca is resulted from the least bonding electron numbers near Fermi level.
A first-principles plane-wave pseudopotential method based on the density functional theory was used to investigate the energetic and electronic structures of intermetallic compounds of Mg-Al-Ca alloy, such as Al2Ca, Al4Ca and Mg2Ca. The negative formation heat, the cohesive energies and Gibbs energies of these compounds were estimated from the electronic structure calculations, and their structural stability was also analyzed. The results show that Al2Ca phase has the strongest alloying ability as well as the highest structural stability, next Al4Ca, finally Mg2Ca. After comparing the density of states of Al2Ca, Al4Ca and Mg2Ca phases, it is found that the highest structural stability of Al2Ca is attributed to an increase in the bonding electron numbers in lower energy range below Fermi level, which mainly originates from the contribution of valence electron numbers of Ca（s） and Ca（p） orbits, while the lowest structural stability of Mg2Ca is resulted from the least bonding electron numbers near Fermi level.
出处
《中国有色金属学会会刊：英文版》
EI
CSCD
2007年第2期250-256,共7页
Transactions of Nonferrous Metals Society of China
基金
Project(20020530012) supported by the Doctoral Program Foundation of Ministry of Education of China
关键词
金属间化合物
Mg-Al-Ca合金
结构稳定性
电子结构
plane-wave pseudopotential theory
structural stability
electronic structure
Al2Ca
AhCa
Mg2Ca
