Effect of atomic sites on electronic and mechanical properties of (Fe,Mo)<inf>6</inf>C carbides

Effect of atomic sites on electronic and mechanical properties of (Fe,Mo)6C carbides

Lv Z.Q. Wang B. Sun S.H. Fu Wan-Tang · 2015

阅读量：113

期刊名称：

Journal of Alloys and Compounds 2015 年 649 卷

发表日期：

2015.11.15

摘要：

Abstract The phase stability of Fe3Mo3C-II (Mo at the 48f site) is higher than other phases in the present work. The formation enthalpies of Fe3Mo3C-II and Fe2Mo4C are -0.095 and -0.053 eV/atom, respectively. The 16d and 32e sites are comfortable for Fe atoms, and the Mo atoms tend to be at the 48f sites. The electronic characteristics of metal atoms are sensitive to the local short-range order in these crystals. Moreover, the nonmetal C atom is with negative charges (obtaining electrons), and this electronegative phenomenon is also present in some metal atoms (Fe or Mo) in M6C. The hardness of Fe3Mo3C (13.6 GPa) is the highest in these phases, and the hardness of Fe2Mo4C is 11.7 GPa. The ??D of Fe3Mo3C-I (Fe at the 48f site) is 397 K, and that of Fe3Mo3C-II abruptly changes to 657 K when Mo in the 48f site.