Temperature dependence of solute segregation energies at W GBs from first principles

被引：11
|
作者：
Scheiber, D. [1 ]
Popov, M. N. [1 ]
Romaner, L. [2 ]
机构：
[1] Mat Ctr Leoben Forsch GmbH, Roseggerstrass 12, A-8700 Leoben, Austria
[2] Montanuniversitat Leoben, Roseggerstrass 12, A-8700 Leoben, Austria
来源：
SCRIPTA MATERIALIA | 2023年 / 222卷
基金：
奥地利科学基金会;
关键词：
Grain boundary segregation; First -principle calculations; Refractory metals; Grain boundary strengthening; Thermodynamics; GRAIN-BOUNDARIES; COHESION; TUNGSTEN;
D O I：
10.1016/j.scriptamat.2022.115059
中图分类号：
TB3 [工程材料学];
学科分类号：
0805 ; 080502 ;
摘要：
Grain boundary segregation energies of solute elements play a decisive role for alloy design. So far, the temperature dependence of these energies has been neglected in first principles modelling, whereas in experimental assessments, they received a lot of attention. We compute the free energies of segregation from first principles for typical alloying elements and find that the vibrational contribution to segregation energies is substantial and affects solute enrichment. Our results clarify the origin of the entropy of segregation, which has been discussed so far only on experimental basis.
引用
收藏
页数：5
相关论文
共 50 条
  • [1] Temperature dependence of surface and grain boundary energies from first principles
    Scheiber, Daniel
    Renk, Oliver
    Popov, Maxim
    Romaner, Lorenz
    PHYSICAL REVIEW B, 2020, 101 (17)
  • [2] First-principles calculations of the temperature dependence of stacking fault energies in Mg
    Brodie, Julian
    Ghazisaeidi, Maryam
    SCRIPTA MATERIALIA, 2023, 224
  • [3] Solute Segregation to Grain Boundaries in Al: A First-Principles Evaluation
    Tang, Jiawei
    Wang, Yiren
    Jiang, Yong
    Yao, Jiangang
    Zhang, Hao
    ACTA METALLURGICA SINICA-ENGLISH LETTERS, 2022, 35 (09) : 1572 - 1582
  • [4] Solute Segregation to Grain Boundaries in Al: A First-Principles Evaluation
    Jiawei Tang
    Yiren Wang
    Yong Jiang
    Jiangang Yao
    Hao Zhang
    Acta Metallurgica Sinica (English Letters), 2022, 35 : 1572 - 1582
  • [5] Solute Segregation to Grain Boundaries in Al: A First-Principles Evaluation
    Jiawei Tang
    Yiren Wang
    Yong Jiang
    Jiangang Yao
    Hao Zhang
    ActaMetallurgicaSinica(EnglishLetters), 2022, 35 (09) : 1572 - 1582
  • [6] Solute Segregation at Σ11(113)[110] Grain Boundary and Effect of the Segregation on Grain Boundary Cohesion in Aluminum from First Principles
    Uesugi, T.
    Higashi, K.
    PRICM 7, PTS 1-3, 2010, 654-656 : 942 - 945
  • [7] Understanding the surface segregation of solute atoms in Sn-Bi-based solder from first principles
    Sun, Lu
    Chen, Li
    Li, Guoping
    Tong, Zhenfeng
    EPL, 2022, 139 (06)
  • [8] Temperature dependence of the topological phase transition of BiTeI from first principles
    Brousseau-Couture, Veronique
    Antonius, Gabriel
    Cote, Michel
    PHYSICAL REVIEW RESEARCH, 2020, 2 (02):
  • [9] Temperature dependence of phase stabilities of hexagonal hemicarbides from first principles
    Deng, Chao
    Zhong, Lisheng
    Wang, Xianhui
    Yu, Yutong
    Peng, Jianhong
    MATERIALS RESEARCH EXPRESS, 2024, 11 (05)
  • [10] Equilibrium solute segregation to matrix-θ′ precipitate interfaces in Al-Cu alloys from first principles
    Samolyuk, G. D.
    Eisenbach, M.
    Shin, D.
    Osetsky, Y. N.
    Shyam, A.
    Morris, J. R.
    PHYSICAL REVIEW MATERIALS, 2020, 4 (07)
12345