中国有色金属学报(英文版)
Transactions of Nonferrous Metals Society of China
| Vol. 17 No. 2 April 2007 |
（1. State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body,
Hunan University, Changsha 410082, China;
2. School of Mechanical and Automobile Engineering, Hunan University,
Changsha 410082, China;
3. School of Materials Science and Engineering, Hunan University,
Changsha 410082, China）
Abstract: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.
Key words: plane-wave pseudopotential theory; structural stability; electronic structure; Al2Ca; Al4Ca; Mg2Ca
