MS-informed misfit approximation model for the interaction energy between substitutional atoms and screw dislocations in BCC iron-based alloys

被引：1

作者：

Liu, Zhen ^{[1
]}

Guo, Yaolin ^{[2
]}

Li, Yifan ^{[1
,2
]}

Qiu, Nianxiang ^{[2
]}

Zhang, Jingyu ^{[3
]}

Hu, Zheyu ^{[4
]}

Peng, Zhenbo ^{[5
]}

Sun, Ningru ^{[1
,2
]}

Adnan, Muhammad ^{[2
,6
]}

Wang, Xiaodong ^{[1
]}

Qiao, Yingjie ^{[1
]}

Du, Shiyu ^{[1
,4
,7
]}

机构：

[1] Harbin Engn Univ, Coll Mat Sci & Chem Engn, Harbin 150001, Peoples R China

[2] Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Ningbo 315201, Peoples R China

[3] Peking Univ, State Key Lab Turbulence & Complex Syst, Beijing 100871, Peoples R China

[4] China Univ Petr East China, Sch Mat Sci & Engn, Qingdao 266580, Peoples R China

[5] Inst Energy Storage & Convers Technol, Ningbo Polytech, Ningbo 315800, Peoples R China

[6] Univ Chinese Acad Sci, Beijing 100049, Peoples R China

[7] Hangzhou Normal Univ, Coll Mat Chem & Chem Engn, Hangzhou 311121, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2024年 / 241卷

关键词：

Misfit approximation model; BCC iron-based alloys; Screw kink structure; Molecular statics; Solute hardening; INTERATOMIC POTENTIALS; FE; CR; NI; AL;

D O I：

10.1016/j.commatsci.2024.113031

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

This study presents a molecular statics (MS)-informed misfit approximation (MA) model for estimating the interaction energies between substitutional atoms and screw dislocations in BCC iron-based alloys. The MA model is transplanted into the BCC system and verified by MS and DFT. Based on the MS-constructed screw-kink structures, the dominate mechanism for solute elements varies with misfit sizes. Specifically, the larger size is relevant with direct interaction between substitutions and kinks, while the indirect movement from inside to outside the screw core is involved for the smaller one. The predicted solute hardening effects are consistent with experimental results, demonstrating the applicability of the MA model to estimate the solute-kink interaction energies in BCC-Fe alloys.

引用

页数：8