Unraveling the origin of lattice distortion in Co-Cr-Fe-Ni-Mn system via electronic structure analysis

IF 5.3 2区材料科学 Q2 CHEMISTRY, PHYSICAL

Intermetallics Pub Date : 2026-04-01 Epub Date: 2026-01-26 DOI:10.1016/j.intermet.2026.109163

He Qu , Wei Zhang , Qingchun Xiang , Yinglei Ren , Weidong Liu , Keqiang Qiu

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Abstract

Lattice distortion is a critical structural characteristic in alloys that significantly influences their mechanical properties. This work employs density functional theory (DFT) and empirical electron theory of solids and molecules (EET) to investigate the lattice distortion in the CoCrFeNiMn alloy and its sub-alloys (such as CoNi, FeNi, CoFeNi, CoNiMn, FeNiMn, CoCrNi, CoFeNiMn, CoCrFeNi, and CoCrNiMn). The results show that the number of covalent electrons in valence electrons is a key factor affecting lattice distortion. Specifically, a smaller number of covalent electrons in a bond weakens the interatomic force, facilitating atomic displacement from equilibrium positions and thereby enhancing lattice distortion. Among the studied elements, Cr causes the most significant local bond length fluctuation and the largest lattice distortion, followed by Mn, Fe, Co and Ni. Mechanical property tests were conducted on the CoNi, CoNiMn, and CoCrNi alloys with significant differences in lattice distortion. The results indicate that the variation trend of the yield strength (53, 68 and 92 MPa) aligns with that of the lattice distortion (0.73 %, 0.94 % and 1.37 %) for the three alloys.

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用电子结构分析揭示Co-Cr-Fe-Ni-Mn体系晶格畸变的起源

晶格畸变是影响合金力学性能的重要结构特征。本文采用密度泛函理论（DFT）和固体与分子经验电子理论（EET）研究了CoCrFeNiMn合金及其亚合金（如CoNi、FeNi、CoFeNi、CoNiMn、FeNiMn、CoCrNi、CoFeNiMn、CoCrFeNi和CoCrNiMn）的晶格畸变。结果表明，价电子中共价电子数是影响晶格畸变的关键因素。具体来说，键中共价电子的数量越少，原子间的相互作用力就会减弱，从而使原子从平衡位置位移，从而增强晶格畸变。在所研究的元素中，Cr引起的局域键长波动最显著，晶格畸变最大，其次是Mn、Fe、Co和Ni。对晶格畸变有显著差异的CoNi、CoNiMn和CoCrNi合金进行了力学性能测试。结果表明：三种合金屈服强度（53、68和92 MPa）的变化趋势与晶格畸变（0.73%、0.94%和1.37%）的变化趋势一致；

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来源期刊

Intermetallics 工程技术-材料科学：综合

CiteScore

7.80

自引率

9.10%

发文量

291

审稿时长

37 days

期刊介绍： This journal is a platform for publishing innovative research and overviews for advancing our understanding of the structure, property, and functionality of complex metallic alloys, including intermetallics, metallic glasses, and high entropy alloys. The journal reports the science and engineering of metallic materials in the following aspects: Theories and experiments which address the relationship between property and structure in all length scales. Physical modeling and numerical simulations which provide a comprehensive understanding of experimental observations. Stimulated methodologies to characterize the structure and chemistry of materials that correlate the properties. Technological applications resulting from the understanding of property-structure relationship in materials. Novel and cutting-edge results warranting rapid communication. The journal also publishes special issues on selected topics and overviews by invitation only.