铬、钼原子对FeAl/Fe3Al相界面结合能和电子结构的影响
Effect of Cr, Mo Atoms on Cohesive Energy and Electronic Structure of FeAl/Fe3Al Phase Interfaces
摘 要
基于密度泛函理论的第一性原理, 研究了铬、钼原子对FeAl/Fe3Al相界面结合能及电子结构的影响。结果表明: 铬、钼原子在FeAl/Fe3Al相界面处均优先替代铝原子的位置, 替代铝后均可提高相界面的结合能以及断裂强度; 铬、钼原子的添加增加了FeAl/Fe3Al相界面态密度的成键峰数量, 分化了相界面处铝和铁原子的态密度形态, 增加了相界面处的电荷密度。
合金化
电子结构
第一性原理
FeAl/Fe3Al phase interface
alloying
electronic structure
first-principle calculation
Abstract
The effects of Cr, Mo atoms on cohesive energy and electronic structure of FeAl/Fe3Al phase interfaces were investigated by first-principle based on density functional theory. Results show that both Cr and Mo atoms preferentially substituted Al atoms on FeAl/Fe3Al phase interfaces, and cohesive energy and fracture strength of phase interfaces increased, this attributed the substitution. Adding Cr and Mo atoms increased the number of bonding peaks of FeAl/Fe3Al phase interface density of state, the form of density of state of Al and Fe atoms on FeAl/Fe3Al phase interface, and the charge density of phase interface.
中图分类号 TB331 DOI 10.11973/jxgccl201605019
所属栏目 物理模拟与数值模拟
基金项目 国家自然科学基金资助项目(51371097); 江苏省“六大人才高峰”第十二批高层次人才资助项目(YPC16005-PT); 江苏省“青蓝工程”资助项目; 江苏省“高级访问工程师”资助项目
收稿日期 2015/6/18
修改稿日期 2016/2/29
网络出版日期
作者单位点击查看
备注陈煜(1974-), 女, 黑龙江哈尔滨人, 副教授, 博士研究生。
引用该论文: CHEN Yu,YAO Zheng-jun,ZHANG Ping-ze,LUO Xi-xi,HAN Pei-de. Effect of Cr, Mo Atoms on Cohesive Energy and Electronic Structure of FeAl/Fe3Al Phase Interfaces[J]. Materials for mechancial engineering, 2016, 40(5): 96～100
陈煜,姚正军,张平则,罗西希,韩培德. 铬、钼原子对FeAl/Fe3Al相界面结合能和电子结构的影响[J]. 机械工程材料, 2016, 40(5): 96～100
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【3】BAKER I. Comments on optimization of the boron content in FeAl(40at.%Al) alloys［J］. Scripta Metallurgica Et Materialia, 1993, 29(6): 835-836.
【4】陈煜, 姚正军, 张平则, 等. Cr、Mo和W对FeAl金属间化合物电子结构和力学性能影响的第一性原理研究［J］. 稀有金属材料与工程, 2014, 43(9): 2112-2117.
【5】张建民. Fe-Al合金的电子理论研究［D］. 长春: 吉林大学, 1994: 34.
【6】PALM M. Concepts derived from phase diagram studies for the strengthening of Fe-Al-based alloys［J］. Intermetallics, 2005, 13(12): 1286-1295.
【7】SEGALL M D, LINDAN P J D, PROBERT M J, et al. First-principles simulation: ideas, illustrations and the CASTEP code［J］. Journal of Physics: Condensed Matter, 2002, 14(11): 2717-2744.
【8】MARLO M, MILMAN V. Density-functional study of bulk and surface properties of titanium nitride using different exchange-correlation functionals［J］. Physical Review B, 2000, 62(4): 2899-2907.
【9】PERDEW J P, CHEVARY J A, VOSKO S H, et al. Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation［J］. Physical Review B, 1992, 46(11): 6671-6687.
【10】HU Q M, YANG R, XU D S, et al. Energetics and electronic structure of grain boundaries and surfaces of B- and H-doped Ni3Al［J］. Physical Review B, 2003, 67(22): 2209-2219.
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