Fe_3Al中合金元素的占位及对H原子的影响(英文)  

THE SITE PREFERENCE OF ALLOYING ELEMENTS IN Fe 3 Al AND SOME EFFECTS ON H ATOMS ①

作　　者：倪晓东[1] 陈难先[1] 

机构地区：[1]北京科技大学应用物理研究所

出　　处：《计算机与应用化学》1998年第5期272-276,共5页Computers and Applied Chemistry

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.

关 键 词：反演 金属间化合物 FE3AL 对势 模拟 铁 铝 

分 类 号：O614.31[理学—无机化学] O614.811[理学—化学]