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.
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页数：5
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