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不锈钢表面铝涂层中Fe—Al金属间化合物的第一性原理计算

发表时间:2024-01-16  浏览量:252  下载量:36
全部作者: 柳翊翔,侯祥,郭宁
作者单位: 西南大学材料与能源学院
摘 要: 本文采用第一性原理计算方法研究了不锈钢表面铝涂层中Fe2Al5和FeAl3的化学稳定性、电子结构、弹性性质及各向异性。形成能和结合能的计算结果表明Fe2Al5和FeAl3都是热力学稳定相,但Fe2Al5的相结构稳定性强于FeAl3,在涂层中也更容易形成。态密度、赝能隙、布居分析结果表明两者的成键特征都主要为金属键和共价键,但FeAl3的共价键特征强于Fe2Al5。弹性常数和各向异性计算结果表明Fe2Al5和FeAl3的弹性常数符合力学稳定条件且都为脆性相。普遍各向异性计算结果表明Fe2Al5的整体各向异性高于FeAl3。通过弹性常数绘制的单晶体模量的三维表面图表明Fe2Al5和FeAl3的体模量各向异性程度微小。
关 键 词: 计算物理学;Fe—Al金属间化合物涂层;Fe2Al5;FeAl3;第一性原理计算
Title: First-principles calculation of Fe—Al intermetallic compound in aluminum coating on stainless steel surface
Author: LIU Yixiang, HOU Xiang, GUO Ning
Organization: School of Materials and Energy, Southwest University
Abstract: In this paper, the chemical stability, electronic structure, elastic property, and anisotropy of Fe2Al5 and FeAl3 of aluminum coating prepared on the stainless steel surface are studied by the first-principles calculation method. The calculation results of formation energy and binding energy show that both Fe2Al5 and FeAl3 are thermodynamic stable phases, but the phase structure stability of Fe2Al5 is stronger than that of FeAl3, therefore it is easier to form Fe2Al5 in the Al coating. The results of density of states, pseudo-energy gap and population analysis show that the bonding characteristics of both Fe2Al5 and FeAl3 are mainly metallic bonds and covalent bonds, but the covalent bond characteristics of FeAl3 are stronger than that of Fe2Al5. The calculation results of elastic constants and anisotropy show that the elastic constants of Fe2Al5 and FeAl3 meet the conditions of mechanical stability and both are brittle phases. The general anisotropy calculation results show that the overall anisotropy of Fe2Al5 is higher than that of FeAl3. The three-dimensional surface diagram of single crystal modulus drawn by elastic constants shows that the both of bulk modulus anisotropy of Fe2Al5 and FeAl3 are small.
Key words: computational physics; Fe—Al intermetallic compound coating; Fe2Al5; FeAl3; first- principles calculation
发表期数: 2023年12月第4期
引用格式: 柳翊翔,侯祥,郭宁. 不锈钢表面铝涂层中Fe—Al金属间化合物的第一性原理计算[J]. 中国科技论文在线精品论文,2023,16(4):494-501.
 
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