Mo对碳化物等温球铁中含cr碳化物影响的第一性原理研究

IF 3.9 Q3 PHYSICS, CONDENSED MATTER
Zhenyang Song, Zhiyong You, Peide Han, Teng Zhang, Guodong Yang, Jiamin Han, Bing Li, Chunle Sun
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引用次数: 0

摘要

本文采用第一性原理计算方法研究了Mo掺杂量对含cr碳化物(Fe3Cr4C3)结构稳定性、力学性能和电子性能的影响。结果表明,由于Mo和Cr原子的原子半径不同,Mo掺杂会使碳化物的晶体体积增大,同时会导致晶格畸变导致晶格失配,随着Mo含量的增加会使碳化物的对称性降低,趋于由六方晶向单斜晶转变,Mo原子的掺杂也会使碳化物的稳定性降低;导致整体刚度和强度下降,变软。Wyckoff的具有2b (Mo)6c (Fe) 2c (Mo)4c (Cr)位的Fe3Cr2Mo2C3碳化物具有较高的杨氏模量和较高的B/G和泊松比。(Fe, Cr, Mo)7C3有望成为一种兼具高强度和高韧性的材料。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
A first principles study of the effect of Mo on Cr-containing carbides in carbidic austempered ductile iron
In this paper, the effects of Mo doping content on the structural stability, mechanical and electronic properties of Cr-containing carbides (Fe3Cr4C3) are investigated by means of first-principle calculations. The results show due to the difference in atomic radius between Mo and Cr atoms, Mo doping will increase the crystal volume of the carbide, and at the same time, it will lead to lattice distortion leading to lattice mismatch, with the increase of Mo content will make the symmetry decrease, and the carbide tends to be transformed from hexagonal to monoclinic crystal system, and the doping of Mo atoms will also make the stability of the carbide decrease, leading to the decrease in the overall stiffness and strength, and become softer. Wyckoff's Fe3Cr2Mo2C3 carbides with 2b (Mo)6c (Fe) 2c (Mo)4c (Cr) sites achieve higher Young's modulus with higher B/G and Poisson's ratio. (Fe, Cr, Mo)7C3 is anticipated to be a material with both high strength and high toughness.
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来源期刊
Computational Condensed Matter
Computational Condensed Matter PHYSICS, CONDENSED MATTER-
CiteScore
3.70
自引率
9.50%
发文量
134
审稿时长
39 days
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