Chemical bonding, thermodynamic stability and mechanical strength of Ni3Ti/α -Al2O3 interfaces by first-principles study

被引：49

作者：

Chen, Lu ^{[1
]}

Li, Yefei ^{[1
]}

Xiao, Bing ^{[2
]}

Gao, Yimin ^{[1
]}

Wang, Juan ^{[3
]}

Yi, Dawei ^{[4
]}

Wang, Zhicheng ^{[5
]}

Zhao, Siyong ^{[6
]}

机构：

[1] Xi An Jiao Tong Univ, State Key Lab Mech Behav Mat, Xian 710049, Peoples R China

[2] Xi An Jiao Tong Univ, State Key Lab Elect Insulat & Power Equipment, Xian 710049, Peoples R China

[3] Guangdong Inst Mat & Proc, Guangzhou 510650, Peoples R China

[4] Xian Univ Sci & Technol, Coll Mat Sci & Engn, Xian 710054, Peoples R China

[5] Yancheng Jiuheng Ind & Trade Co Ltd, Yanchen 224021, Peoples R China

[6] Guangxi Great Wall Machineries, Hezhou 542699, Peoples R China

来源：

SCRIPTA MATERIALIA | 2021年 / 190卷

关键词：

First-principles calculations; Interfacial energy; Tensile experiment; NITI ALLOY; BEHAVIOR;

D O I：

10.1016/j.scriptamat.2020.08.021

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

We performed a first-principles calculation to investigate the 85 different Ni3Ti/Al2O3 interfaces. The study shows that the formation of metal-oxygen interfaces and high symmetric interfacial stacking sequences is highly favored both by work of adhesion and interfacial energy. At high temperature and O-poor condition, the metal-metal interfaces show higher thermodynamic stability than metal-oxygen interfaces. The first principles tensile test predicts that the main cause of mechanical failure in Ni3Ti/Al2O3 interface is attributed to the breaking of the Ti-Ni bonds proximity to the interface in the bulk Ni3Ti phase. (C) 2020 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：57 / 62

页数：6

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