摘要
在电子结构计算的基础上 ,利用集团变分方法 (CVM )研究了Ti Al系统的高温相稳定 ,并且运用两种方法考虑晶格振动对相稳定的影响。结果发现 ,利用连续介质模型考虑的晶格振动对系统相稳定几乎无影响 ,而利用M¨obius反演对势并计算晶格振动谱的方法考虑的晶格振动对系统相稳定有明显的影响 ,说明在讨论晶格振动对合金相稳定的影响时 ,晶格振动的光学模是很重要的。
Based on the first\|principle caluclation,the lattice vibrational effects on the phase stability of Ti\|Al system are studied by using the cluster variation method.In this study,two models,i.e.the continuous Medium model and the lattice dynamics model (atomic pair potential is obtained by Mbius inversion),are considered.For the former,the effect from the lattice vibration on the phase stability is negligible,while for the latter model,it is obvious.This result indicates that the optical mode of the lattice vibration is important when the lattice vibrational effects on the alloy's phase stability are considered taken into account. [
出处
《计算物理》
CSCD
北大核心
2000年第1期11-21,共11页
Chinese Journal of Computational Physics
基金
国家攀登计划资助项目!( 95 Yu 4 1)
