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Title: Effect of transition metal impurities on the strength of grain boundaries in vanadium

Abstract

Effects of 3d (Ti-Ni), 4d (Zr-Pd), and 5d (Hf-Pt) transition metal impurities on strength of two representative vanadium grain boundaries (GBs), symmetric Σ3(111) and asymmetric Σ5(210), were studied by first-principles calculations within the framework of the Rice-Wang thermodynamic model and within the computational tensile test. The desirable elements to increase the GB cohesion were predicted based on their segregation and strengthening behaviors across the different GB sites. It reveals that the elements Ti, Zr, Hf, Nb, and Ta are good choices for the GB cohesion enhancers. In addition, the GB strengthening by solutes is sensitive to the GB structures. The elements Cr, Mn, Fe, Co, and Ni decrease the GB strength of the Σ3(111) GB but they can increase the cohesion of the Σ5(210) GB. Furthermore, the origin of Ti-induced change of the GB strength was uncovered by analyzing the atomic bonds and electronic structures as well as the tensile strength. This work provides a theoretical guidance to screen promising alloying elements in V-based materials with improved resistance to GB decohesion and also helps us to understand the formation mechanism of Ti-rich precipitates in the V-Cr-Ti alloys under neutron or ion irradiation environments.

Authors:
; ; ; ;  [1]; ;  [2]
  1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P.O. Box 1129, Hefei 230031 (China)
  2. Institute of Plasma Physics, Chinese Academy of Sciences, Hefei 230031 (China)
Publication Date:
OSTI Identifier:
22598823
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 120; Journal Issue: 9; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ASYMMETRY; CHROMIUM ALLOYS; ELECTRONIC STRUCTURE; GRAIN BOUNDARIES; IMPURITIES; IONS; IRRADIATION; NEUTRONS; PRECIPITATION; SEGREGATION; SYMMETRY; TENSILE PROPERTIES; THERMODYNAMIC MODEL; TITANIUM ALLOYS; VANADIUM; VANADIUM ALLOYS

Citation Formats

Wu, Xuebang, Kong, Xiang-Shan, You, Yu-Wei, Liu, Wei, Liu, C. S., E-mail: csliu@issp.ac.cn, Chen, Jun-Ling, and Luo, G.-N. Effect of transition metal impurities on the strength of grain boundaries in vanadium. United States: N. p., 2016. Web. doi:10.1063/1.4961867.
Wu, Xuebang, Kong, Xiang-Shan, You, Yu-Wei, Liu, Wei, Liu, C. S., E-mail: csliu@issp.ac.cn, Chen, Jun-Ling, & Luo, G.-N. Effect of transition metal impurities on the strength of grain boundaries in vanadium. United States. doi:10.1063/1.4961867.
Wu, Xuebang, Kong, Xiang-Shan, You, Yu-Wei, Liu, Wei, Liu, C. S., E-mail: csliu@issp.ac.cn, Chen, Jun-Ling, and Luo, G.-N. 2016. "Effect of transition metal impurities on the strength of grain boundaries in vanadium". United States. doi:10.1063/1.4961867.
@article{osti_22598823,
title = {Effect of transition metal impurities on the strength of grain boundaries in vanadium},
author = {Wu, Xuebang and Kong, Xiang-Shan and You, Yu-Wei and Liu, Wei and Liu, C. S., E-mail: csliu@issp.ac.cn and Chen, Jun-Ling and Luo, G.-N.},
abstractNote = {Effects of 3d (Ti-Ni), 4d (Zr-Pd), and 5d (Hf-Pt) transition metal impurities on strength of two representative vanadium grain boundaries (GBs), symmetric Σ3(111) and asymmetric Σ5(210), were studied by first-principles calculations within the framework of the Rice-Wang thermodynamic model and within the computational tensile test. The desirable elements to increase the GB cohesion were predicted based on their segregation and strengthening behaviors across the different GB sites. It reveals that the elements Ti, Zr, Hf, Nb, and Ta are good choices for the GB cohesion enhancers. In addition, the GB strengthening by solutes is sensitive to the GB structures. The elements Cr, Mn, Fe, Co, and Ni decrease the GB strength of the Σ3(111) GB but they can increase the cohesion of the Σ5(210) GB. Furthermore, the origin of Ti-induced change of the GB strength was uncovered by analyzing the atomic bonds and electronic structures as well as the tensile strength. This work provides a theoretical guidance to screen promising alloying elements in V-based materials with improved resistance to GB decohesion and also helps us to understand the formation mechanism of Ti-rich precipitates in the V-Cr-Ti alloys under neutron or ion irradiation environments.},
doi = {10.1063/1.4961867},
journal = {Journal of Applied Physics},
number = 9,
volume = 120,
place = {United States},
year = 2016,
month = 9
}