First-principles study of the matrix alloying effect of X (X = Cr, Mo, W, V, Ti, Si) on the bonding characteristics and mechanical properties of the NbC/Fe interface

IF 3.4 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY
Yutong Yu, Lisheng Zhong, Enci Han, Ke Shi, Kaiyuan Hu, Chengwen Zhang, Yunhua Xu, Jianhong Peng, Xu Hu
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Abstract

Matrix alloying is currently the most commonly used means to improve the interfacial bonding strength. To explore the influence of different alloying elements on the interfacial bonding characteristics and mechanical properties of NbC/Fe, this study investigates the influence of the alloying element X (X = Cr, Mo, W, V, Ti, Si) on the properties of the NbC/Fe surface by using first principles and analyzes the segregation behavior, work of adhesion, electronic structure, and tensile strength of the interface before and after doping with the aforementioned alloying elements. The results demonstrate that the segregation energies of Cr, V, and Ti are less than 0, indicating that these alloy elements tend to segregate at the interface. Other alloying elements have positive segregation energies and are solids dissolved in the Fe matrix. When Si is doped at the interface, the adhesion work of the interface is reduced, and the binding property of the interface is destroyed. The charge density difference and population analyses demonstrated that the charge transfer between Cr, V, Ti, Mo, and W was localized, and there was a charge depletion region, presenting covalent characteristics. After doping, the Si atom demonstrated a charge state of loss, and the charge transfer had no clear direction, indicating the characteristics of an ionic bond. According to the theoretical tensile strength analysis, the addition of Mo, W, Si, and Cu will destroy the critical tensile strain at the interface. The tensile strength and strain of the interface significantly improved after the matrix alloying of Fe by Cr, V and Ti, the microstructure evolved during the tensile deformation, and a new phase was formed. A correlation between the atomic calculations and mechanical properties can be determined using first principles, as well as a reference for practical engineering applications.

X (X = Cr, Mo, W, V, Ti, Si)对NbC/Fe界面键合特性和力学性能影响的第一性原理研究
基体合金化是目前最常用的提高界面结合强度的手段。为了探究不同合金元素对NbC/Fe界面结合特性和力学性能的影响,本研究利用第一性原理研究了合金元素X (X = Cr, Mo, W, V, Ti, Si)对NbC/Fe表面性能的影响,并分析了上述合金元素掺杂前后界面的偏析行为、粘附功、电子结构和抗拉强度。结果表明:Cr、V、Ti的偏析能均小于0,表明这些合金元素在界面处倾向于偏析;其他合金元素具有正偏析能,是溶解在铁基体中的固体。当在界面处掺杂Si时,降低了界面的粘附功,破坏了界面的结合性能。电荷密度差和居群分析表明,Cr、V、Ti、Mo和W之间的电荷转移是局域化的,并且存在电荷耗尽区,呈现共价特征。掺杂后,Si原子呈现电荷丢失状态,电荷转移没有明确的方向,表明离子键的特征。根据理论抗拉强度分析,Mo、W、Si和Cu的加入会破坏界面处的临界拉伸应变。Cr、V、Ti对Fe基体合金化后,界面抗拉强度和应变显著提高,拉伸变形过程中组织发生变化,形成新相。利用第一性原理可以确定原子计算和力学性能之间的关系,并为实际工程应用提供参考。
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
CiteScore
8.60
自引率
0.00%
发文量
1
审稿时长
13 weeks
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