Phase-transformation assisted twinning in Molybdenum nanowires

IF 3.1 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY Computational Materials Science Pub Date : 2024-08-07 DOI:10.1016/j.commatsci.2024.113273

Afnan Mostafa, Linh Vu, Zheming Guo, Ali K. Shargh, Aditya Dey, Hesam Askari, Niaz Abdolrahim

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Abstract

Systematic molecular dynamics simulations were conducted to investigate deformation mechanisms in molybdenum (Mo) nanowires (NWs) under uniaxial tensile and compressive loading, and their correlations with bulk materials containing crack tips. Our study revealed striking, orientation-dependent phase transformation and slip/twinning mechanisms. Specifically, -loaded structures exhibited a unique bcc-fcc-bcc phase transition with twin boundary formation, while -loaded structures showed phase transformation under compression but not tension. -loaded structures displayed no phase transformation-assisted twinning, deforming solely by slip. Bulk structures with cracks exhibited similar behavior, underscoring the high stresses needed to activate phase transformations. Density Functional Theory (DFT) calculations confirmed the metastability of the fcc phase, critical for twin formation and bcc phase reorientation. These findings highlight the potential for designing stronger, more ductile Mo-based nanomaterials, opening new avenues for advanced applications in nanotechnology and materials science.

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钼纳米线中的相变辅助孪晶

我们进行了系统的分子动力学模拟，以研究钼（Mo）纳米线（NWs）在单轴拉伸和压缩载荷下的变形机制，以及它们与含有裂纹尖端的块体材料的相关性。我们的研究揭示了引人注目的、与取向相关的相变和滑移/缠绕机制。具体来说，-载荷结构表现出独特的 bcc-fcc-bcc 相变，并形成孪晶边界，而-载荷结构在压缩条件下表现出相变，但在拉伸条件下却没有。-负载结构不显示相变辅助的孪晶，仅通过滑动变形。带有裂缝的块体结构也表现出类似的行为，这说明激活相变需要很高的应力。密度泛函理论（DFT）计算证实了 fcc 相的可转移性，这对孪晶的形成和 bcc 相的重新定向至关重要。这些发现凸显了设计更坚固、更具韧性的钼基纳米材料的潜力，为纳米技术和材料科学的先进应用开辟了新途径。

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来源期刊

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.