第一原理计算 M50NiL 钢中碳化物 MC、M2C 和 M6C 的稳定性、机械性能和电子结构

Materials Pub Date : 2024-07-15 DOI:10.3390/ma17143498
Xi Yong, Xiating Liu, Maosheng Yang, Xiaolong Zhou
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引用次数: 0

摘要

本文采用基于密度泛函理论(DFT)的第一性原理方法计算了钢中碳化物的稳定性、力学性能和电子结构。首先,建立了 MC、M2C、M6C(M = Cr、Mo、V、Fe)碳化物模型。然后,计算了不同相间的晶格常数、形成焓、结合能和弹性模量。最后分析了各相的稳定性、硬度、延展性和各向异性。结果表明,这些相是稳定的,其稳定性与其金属元素的电子损耗能力密切相关。金属元素的电子损耗能力越强,形成的相就越稳定。在 MC 碳化物中,MoC 的体积模量和硬度最大。在 M2C 碳化物中,Cr2C 的泊松比最小,除 Cr2C 外,其他相都具有韧性和延展性。M6C 碳化物的各向异性相对较差。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
First-Principles Calculate the Stability, Mechanical Properties and Electronic Structure of Carbide MC, M2C and M6C in M50NiL Steel
In this paper, the stability, mechanical properties and electronic structure of carbides in steel were calculated using the first-principles method based on the density functional theory (DFT). Firstly, the MC, M2C, M6C (M = Cr, Mo, V, Fe) carbides models were established. Then, different interphases’ lattice constants, formation enthalpy, binding energy and elastic modulus were calculated. The stability, hardness, ductility and anisotropy of each phase were finally analyzed. The results show that these phases are stable, and the stability is closely related to the electron loss ability of its metal elements. The stronger the electron loss ability of its metal elements, the more stable the formed phase. As for MC carbides, MoC has the largest bulk modulus and hardness. As for M2C carbides, the Poisson’s ratio of Cr2C is the smallest, and all phases except for Cr2C show toughness and ductility. The anisotropy of M6C carbides is relatively poor.
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