A coherent atomic configuration model of Ni4Ti3 and its application to atomic-level characterization of precipitation induced strain fields in NiTi alloy

被引：1

作者：

Liu, S. ^{[1
]}

Ke, C. B. ^{[1
]}

Cao, S. ^{[1
]}

Ma, X. ^{[1
]}

Wang, Q. S. ^{[1
]}

Zhang, X. P. ^{[1
]}

机构：

[1] South China Univ Technol, Sch Mat Sci & Engn, Guangzhou 510640, Peoples R China

来源：

MATERIALS LETTERS | 2023年 / 349卷

关键词：

Metals and alloys; Microstructure; Simulation and modelling; Shape memory materials; CRYSTAL-STRUCTURE; PHASE;

D O I：

10.1016/j.matlet.2023.134756

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This paper proposes an innovative and practical modeling method to create a coherent atomic configuration of NiTi austenite with lenticular Ni4Ti3 based on molecular dynamics (MD) approach. The initial configuration of Ni4Ti3 is created by expanding lattice constants and then relaxed at specified temperature coupled with energy minimization scheme to optimize the configuration while maintaining coherence with B2 austenite. Ni4Ti3 precipitates in parallel, step-like and edge-to-edge models generate different strain fields by MD simulations; strain fields in the interior of Ni4Ti3 precipitates and at precipitate-matrix interfaces are more consistent with experiments in comparison to that yielded by the Eshelby solution (ES).

引用

页数：4

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