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

页数：5

共 50 条

[21] Surface segregation in nanoparticles from first principles: The case of FePt
Chepulskii, Roman V.
Butler, W. H.
van de Walle, A.
Curtarolo, Stefano
SCRIPTA MATERIALIA, 2010, 62 (04) : 179 - 182
[22] Nonempirical prediction of impurity segregation in α-Fe from first principles
Tsuru, T.
Suzuki, C.
Kaji, Y.
Tsukada, T.
JOURNAL OF APPLIED PHYSICS, 2010, 107 (06)
[23] First-Principles Calculations of Free Energies of Unstable Phases: The Case of fcc W
Ozolins, V.
PHYSICAL REVIEW LETTERS, 2009, 102 (06)
[24] First-principles calculations of solute-segreagtion. of W-In alloys at grain boundaries
Wang Qi
Tang Fa-Wei
Hou Chao
Lu Hao
Song Xiao-Yan
ACTA PHYSICA SINICA, 2019, 68 (07)
[25] Dislocation Core Energies and Core Fields from First Principles
Clouet, Emmanuel
Ventelon, Lisa
Willaime, F.
PHYSICAL REVIEW LETTERS, 2009, 102 (05)
[26] Dispersion energies for interactions of nanoscale molecules from first principles
Szalewicz, Krzysztof
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2013, 245
[27] Metal/oxide adhesion energies from first-principles
Pacchioni, G
SURFACE SCIENCE, 2002, 520 (1-2) : 3 - 5
[28] Impurity diffusion activation energies in Al from first principles
Simonovic, Darko
Sluiter, Marcel H. F.
PHYSICAL REVIEW B, 2009, 79 (05)
[29] A Rigorous Method of Calculating Exfoliation Energies from First Principles
Jung, Jong Hyun
Park, Cheol-Hwan
Ihm, Jisoon
NANO LETTERS, 2018, 18 (05) : 2759 - 2765
[30] Solute-grain boundary interaction and segregation formation in Al: First principles calculations and molecular dynamics modeling
Karkina, L. E.
Karkin, I. N.
Kuznetsov, A. R.
Razumov, I. K.
Korzhavyi, P. A.
Gornostyrev, Yu. N.
COMPUTATIONAL MATERIALS SCIENCE, 2016, 112 : 18 - 26

← 1 2 3 4 5 →