摘要
利用第一原理反演原子间相互作用势，计算了多种合金元素在Ｆｅ３Ａｌ中的占位分布，与实验结果吻合很好，同时计算结果表明，Ｃｒ的加入可以降低Ｆｅ３Ａｌ表面对Ｈ原子的吸附能力，从而降低Ｈ原子在表面的偏聚。
Based on a set of interatomic potentials inverted from first principle data base, a simple statistical method to calculate the substitution distribution of alloying elements is presented. The site preference of various alloying elements in Fe 3 Al are checked for Ti, Si, Ni, Mn, Mo, and Cr respectively. The calculation results of the substitution distribution are in well agreement with the experimental results. The absorption of H atoms of Fe 3 Al based alloys is also calculated, the results show that H atoms will segregrate to surface, and Cr addition will decrease the absorption of H atoms for Fe 3 Al based alloy.
出处
《计算机与应用化学》
CAS
CSCD
1998年第5期272-276,共5页
Computers and Applied Chemistry
关键词
反演
金属间化合物
FE3AL
对势
模拟
铁
铝
Inversion method, Intermetallic compounds, Fe 3 Al, Pair potenial, Computer simulation
