关键词: 第一性原理/
-Fe(C)/
键合性质/
相稳定性
English Abstract
The bond characters and phase stability effects of Cr Mo and Ni in bulk -Fe(C
Wan Ming-Jun1 2,Li Chun-Fu1,
Wen Ping1,
Zhang Feng-Chun1,
Wang Yao1,
Liu En-Zuo3
1.State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, China;
2.China Petroleum Chemical Corporation North China Company, Zhengzhou 450000, China;
3.Institute of Materials Science and Engineering of Tianjin University, Tinjin 300072, China
Fund Project:Project supported by the National High Technology Research and Development Program of China (Grant No. 2006AA06A105) and the Fund of State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation of China (Grant No. PLN0609).Received Date:29 July 2015
Accepted Date:05 November 2015
Published Online:05 February 2016
Abstract:Based on density functional theory and using the first-principle method, the electronic structures of -Fe(C) with Cr, Mo, and Ni are calculated within the generalized gradient approximation (GGA)-PW91. Meanwhile, the effects of alloys on the bonding characters and austenitic stability are studied by the overlap population, mulliken charge population, density of states, charge density difference, and cohesive energy. The results show that there coexist the metallic bond, covalent bond and weak ionic bond in each of -Fe(C)-Cr and -Fe(C)-Mo unit cell, while only metallic bond and covalent bond coexist in -Fe(C)-Ni. The bonding orbit is mainly determined by the interactions between the d orbits of alloy atoms and the orbits of Fe 3d and C 2p. Moreover, the effects of Cr, Mo, Ni solution on austenitic stability are investigated by studying the influence of alloy element on -Fe(C) electronic structure.
Keywords: first-principle/
-Fe(C)/
bonding characters/
phase stability
