First-Principles Calculations of Elastic Properties of LaNi4.75Sn0.25 Alloys under Pressure  

作　　者：熊宝库 龚克 周晶晶 余本海 陈东 施德恒 

机构地区：[1]College of Physics and Electronic Engineering, Xinyang Normal University, Xinyang 464000 [2]Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065

出　　处：《Chinese Physics Letters》2008年第7期2592-2595,共4页中国物理快报（英文版）

基　　金：Supported by the National Natural Science Foundation of China under Grant No 60777012, and the Programme for Science and Technology Innovation Talents in Universities of Henan Province under Grant No 2008HASTIT008.

摘　　要：The equilibrium lattice constants, bulk modulus, shear modulus, elastic constants and Debye temperature of LaNi4.75 Sn0.25 under pressure are calculated using the full-potential linearized augmented plane wave （FP-LAPW） method as well as the quasi-harmonic Debye model. The results at zero pressure are in excellent agreement with the experimental data. The Sn atom is found to occupy the equivalent 3g site （0.5a, 0.75b, 0.5c） in the quadruple cell. The Debye temperature of LaNi4.75Sn0.25 is lower than that of LaNi5. The dependences of bulk modulus on finite temperature and on finite pressure are also investigated. The results show that the bulk modulus B increases monotonously as pressure increases.The equilibrium lattice constants, bulk modulus, shear modulus, elastic constants and Debye temperature of LaNi4.75 Sn0.25 under pressure are calculated using the full-potential linearized augmented plane wave （FP-LAPW） method as well as the quasi-harmonic Debye model. The results at zero pressure are in excellent agreement with the experimental data. The Sn atom is found to occupy the equivalent 3g site （0.5a, 0.75b, 0.5c） in the quadruple cell. The Debye temperature of LaNi4.75Sn0.25 is lower than that of LaNi5. The dependences of bulk modulus on finite temperature and on finite pressure are also investigated. The results show that the bulk modulus B increases monotonously as pressure increases.

关 键 词：ELECTRONIC-STRUCTURE LANI5 COMPRESSOR BATTERIES CONSTANTS 

分 类 号：TG14[一般工业技术—材料科学与工程]