Investigations on the role of chemical short-range order in the tensile deformation of FCC Co30Fe16.67Ni36.67Ti16.67 high-entropy alloys via Monte Carlo and molecular dynamics hybrid simulations

IF 3.1 3区 材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Yihan Niu , Dan Zhao , Bo Zhu , Shunbo Wang , Zhaoxin Wang , Hongwei Zhao
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引用次数: 4

Abstract

As the research on high-entropy alloys (HEAs) is gradually deepening, it has been reported that chemical short-range order (CSRO) remarkably influences their mechanical performances. Here, the atomic models of FCC Co30Fe16.67Ni36.67Ti16.67 HEAs containing different levels of CSRO were constructed using the Monte Carlo (MC) atom swaps and molecular dynamics (MD) hybrid method. Tensile loads were applied to Co30Fe16.67Ni36.67Ti16.67 HEAs along [0 0 1], [1 1 0] and [1 1 1] crystal orientations at 1 K and 300 K to reveal from the atomic scale how CSRO influences mechanical performances and plastic deformation. The results indicate that significant CSRO appears in Fe-Ti atomic pair, and as the annealing temperature rises, the CSRO level reduces. The crystal orientation notably affects the deformation behavior of Co30Fe16.67Ni36.67Ti16.67 HEAs, and CSRO increase the anisotropy. In terms of plastic deformation mechanism, stretching along [0 0 1] crystal orientation is the FCC to BCC phase transition and stretching along [1 1 0] and [1 1 1] crystal orientations are Shockley dislocations nucleation and slip. CSRO can simultaneously improve the strength and ductility of Co30Fe16.67Ni36.67Ti16.67 HEAs. This is because CSRO increases the energy required for the FCC to BCC phase transition and the stacking fault energy, which impedes the plastic deformation during stretching. Owing to the weakened atomic thermal vibrations, low temperature hinders the FCC to BCC phase transition and dislocations nucleation, which strengthens Co30Fe16.67Ni36.67Ti16.67 HEAs.

Abstract Image

利用蒙特卡罗和分子动力学混合模拟研究FCC Co30Fe16.67Ni36.67Ti16.67高熵合金的化学短程有序在拉伸变形中的作用
随着对高熵合金(HEAs)研究的不断深入,化学短程有序(CSRO)对其力学性能有显著影响。本文采用蒙特卡罗(MC)原子交换和分子动力学(MD)混合方法,建立了含不同水平CSRO的FCC Co30Fe16.67Ni36.67Ti16.67 HEAs的原子模型。对Co30Fe16.67Ni36.67Ti16.67 HEAs在1 K和300 K下沿[0 0 1]、[1 10 10]和[1 11 11]取向施加拉伸载荷,从原子尺度上揭示CSRO对力学性能和塑性变形的影响。结果表明,Fe-Ti原子对中存在明显的CSRO,且随着退火温度的升高,CSRO水平降低。晶体取向对Co30Fe16.67Ni36.67Ti16.67 HEAs的变形行为有显著影响,CSRO增加了各向异性。塑性变形机制方面,沿[0 0 1]晶向拉伸为FCC向BCC相变,沿[1 1 0]和[1 1 1]晶向拉伸为肖克利位错成核和滑移。CSRO能同时提高Co30Fe16.67Ni36.67Ti16.67 HEAs的强度和塑性。这是因为CSRO增加了FCC到BCC相变所需的能量和层错能,从而阻碍了拉伸过程中的塑性变形。由于原子热振动减弱,低温抑制了FCC向BCC相变和位错成核,强化了Co30Fe16.67Ni36.67Ti16.67 HEAs。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
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来源期刊
Computational Materials Science
Computational Materials Science 工程技术-材料科学:综合
CiteScore
6.50
自引率
6.10%
发文量
665
审稿时长
26 days
期刊介绍: The goal of Computational Materials Science is to report on results that provide new or unique insights into, or significantly expand our understanding of, the properties of materials or phenomena associated with their design, synthesis, processing, characterization, and utilization. To be relevant to the journal, the results should be applied or applicable to specific material systems that are discussed within the submission.
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