Understanding grain boundary segregation and solute drag using computational and machine learning studies

被引：0

作者：

Alkayyali, Malek ^{[1
]}

Taghizadeh, Milad ^{[2
]}

Abdeljawad, Fadi ^{[1
,2
]}

机构：

[1] Clemson Univ, Dept Mech Engn, Clemson, SC 29634 USA

[2] Lehigh Univ, Dept Mat Sci & Engn, Bethlehem, PA 18015 USA

来源：

ACTA MATERIALIA | 2024年 / 275卷

基金：

美国国家科学基金会;

关键词：

Grain boundaries; Solute segregation; Solute drag; Machine learning; Nanocrystalline alloys; THERMAL-STABILITY; ATOM-PROBE; NANOCRYSTALLINE ALLOYS; PHASE-TRANSFORMATIONS; IMPURITY-DRAG; AL-MG; ANISOTROPY; DIFFUSION; SIMULATIONS; CORROSION;

D O I：

10.1016/j.actamat.2024.120037

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Grain boundary (GB) solute segregation has been used as a strategy to tailor the properties and processing pathways of a wide range of metallic alloys. GB solute drag results when segregated alloying elements exert a resistive force on migrating GBs hindering their motion. While GB segregation has been the subject of active research, a detailed understanding of solute drag and the migration kinetics of doped boundaries is still lacking, especially in technologically -relevant alloys. Through theoretical analysis, mesoscale modeling, and machine learning studies, we investigate GB segregation and solute drag and establish design maps relating drag effects to relevant alloy and GB properties, i.e., the complete alloy design space. We find that solute drag is dominant in immiscible alloys with far -from -dilute compositions in agreement with experimental observations of GB segregation in metallic alloys. Our analysis reveals that solute-solute interactions within the GB and the degree of segregation asymmetry greatly influence solute drag values. In broad terms, our work provides future avenues to employ GB segregation to control boundary dynamics during materials processing or under service conditions.

引用

页数：11

共 50 条

[31] Predicting grain boundary damage by machine learning [J].

Zhang, Sheng ;

Wang, Leyun ;

Zhu, Gaoming ;

Diehl, Martin ;

Maldar, Alireza ;

Shang, Xiaoqing ;

Zeng, Xiaoqin .

INTERNATIONAL JOURNAL OF PLASTICITY, 2022, 150

[32] Solute segregation in a moving grain boundary: a phase-field approach [J].

Guin, Sandip ;

Verma, Miral ;

Bandyopadhyay, Soumya ;

Lo, Yu-Chieh ;

Mukherjee, Rajdip .

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2024, 32 (06)

[33] enapetv Abnormal grain growth induced by boundary segregation of solute atoms [J].

Kim, Seong Gyoon ;

Kim, Won Tae ;

Park, Yong Bum .

RECRYSTALLIZATION AND GRAIN GROWTH III, PTS 1 AND 2, 2007, 558-559 :1093-+

[34] Ab initio modelling of solute segregation energies to a general grain boundary [J].

Huber, Liam ;

Grabowski, Blazej ;

Militzer, Matthias ;

Neugebauer, Joerg ;

Rottler, Jorg .

ACTA MATERIALIA, 2017, 132 :138-148

[35] The role of grain boundary character in solute segregation and thermal stability of nanocrystalline Pt-Au [J].

Barr, Christopher M. ;

Foiles, Stephen M. ;

Alkayyali, Malek ;

Mahmood, Yasir ;

Price, Patrick M. ;

Adams, David P. ;

Boyce, Brad L. ;

Abdeljawad, Fadi ;

Hattar, Khalid .

NANOSCALE, 2021, 13 (06) :3552-3563

[36] Grain and grain boundary segmentation using machine learning with real and generated datasets [J].

Warren, Peter ;

Raju, Nandhini ;

Prasad, Abhilash ;

Hossain, Md Shahjahan ;

Subramanian, Ramesh ;

Kapat, Jayanta ;

Manjooran, Navin ;

Ghosh, Ranajay .

COMPUTATIONAL MATERIALS SCIENCE, 2024, 233

[37] Descriptors based on the density of states for efficient machine learning of grain-boundary segregation energies [J].

Doesinger, Christoph ;

Hammerschmidt, Thomas ;

Peil, Oleg ;

Scheiber, Daniel ;

Romaner, Lorenz .

COMPUTATIONAL MATERIALS SCIENCE, 2025, 247

[38] Efficient descriptors and active learning for grain boundary segregation [J].

Doesinger, Christoph ;

Hodapp, Max ;

Peil, Oleg ;

Reichmann, Alexander ;

Razumovskiy, Vsevolod ;

Scheiber, Daniel ;

Romaner, Lorenz .

PHYSICAL REVIEW MATERIALS, 2023, 7 (11)

[39] CALPHAD-linked analysis of grain boundary segregation and phase-field simulation of solute-drag effect in multicomponent magnesium alloys [J].

Matsuoka, Yusuke ;

Bian, Mingzhe ;

Tsukada, Yuhki ;

Chino, Yasumasa ;

Koyama, Toshiyuki .

COMPUTATIONAL MATERIALS SCIENCE, 2024, 234

[40] Solubility and grain boundary segregation of iron in hcp titanium: A computational study [J].

Aksyonov, D. A. ;

Lipnitskii, A. G. .

COMPUTATIONAL MATERIALS SCIENCE, 2017, 137 :266-272

← 1 2 3 4 5 →