用第一性原理计算V-Mo2C界面的内聚强度和断裂韧性

IF 1.8 4区化学 Q3 CHEMISTRY, PHYSICAL

Surface Science Pub Date : 2025-08-07 DOI:10.1016/j.susc.2025.122818

L.C. Liu , J.T. Zheng , Z.Y. Xu , S.F. Zhou

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引用次数: 0

摘要

第一性原理计算表明，界面取向对V-Mo2C界面系统的内聚性能起关键作用。具体来说，在V（110）上掺入Mo2C（100）或（111）可以增强内聚强度和断裂韧性，而在V（100）上掺入Mo2C（100）则会降低这些性能。此外，在V衬底上外延生长Mo2C形成的V-Mo2C界面比V在Mo2C界面上的内聚力更强。界面取向决定了V-Mo2C的界面性能。这些发现与文献中报道的实验观察结果一致，为V-Mo2C界面的内聚性能和断裂韧性提供了机制见解。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

$Cohesion strength and fracture toughness of V-Mo2C interfaces from first principles calculation$

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Cohesion strength and fracture toughness of V-Mo2C interfaces from first principles calculation

First principles calculations demonstrate that interface orientation critically governs cohesion properties in V-Mo₂C interfaces systems. Specifically, incorporating Mo₂C(100) or (111) onto V(110) enhances cohesive strength and fracture toughness, whereas Mo₂C(100) on V(100) reduces these properties. In addition, the V-Mo₂C interfaces formed by epitaxial Mo₂C growth on V substrates show superior cohesion compared to V on Mo₂C interfaces. The interface orientation critically determines interface properties of V-Mo₂C. These finding align with reported experimental observations in the literature, providing mechanistic insights into cohesion properties and fracture toughness of V-Mo₂C interfaces.

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来源期刊

Surface Science 化学-物理：凝聚态物理

CiteScore

3.30

自引率

5.30%

发文量

137

审稿时长

25 days

期刊介绍： Surface Science is devoted to elucidating the fundamental aspects of chemistry and physics occurring at a wide range of surfaces and interfaces and to disseminating this knowledge fast. The journal welcomes a broad spectrum of topics, including but not limited to: • model systems (e.g. in Ultra High Vacuum) under well-controlled reactive conditions • nanoscale science and engineering, including manipulation of matter at the atomic/molecular scale and assembly phenomena • reactivity of surfaces as related to various applied areas including heterogeneous catalysis, chemistry at electrified interfaces, and semiconductors functionalization • phenomena at interfaces relevant to energy storage and conversion, and fuels production and utilization • surface reactivity for environmental protection and pollution remediation • interactions at surfaces of soft matter, including polymers and biomaterials. Both experimental and theoretical work, including modeling, is within the scope of the journal. Work published in Surface Science reaches a wide readership, from chemistry and physics to biology and materials science and engineering, providing an excellent forum for cross-fertilization of ideas and broad dissemination of scientific discoveries.