Entropy: A controversy between experiment and calculations in grain boundary segregation

P Lejček, M Šob - Progress in Materials Science, 2025 - Elsevier
Grain boundary segregation is one of the crucial phenomena affecting the properties of the
materials and their technological applications. However, 50 years since starting its intensive …

Zn segregation in BCC Fe grain boundaries and its role in liquid metal embrittlement revealed by atomistic simulations

H Mei, L Cheng, L Chen, F Wang, G Yang, J Li… - Journal of Materials …, 2024 - Elsevier
The liquid metal embrittlement (LME) of advanced high-strength steels caused by zinc (Zn)
has become a critical issue hindering their widespread application in the automotive …

Grain boundary segregation predicted by quantum-accurate segregation spectra but not by classical models

M Wagih, Y Naunheim, T Lei, CA Schuh - Acta Materialia, 2024 - Elsevier
In alloys, solute segregation at grain boundaries is classically attributed to three driving
forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial …

Predicting the grain boundary segregation energy of solute atoms in aluminum by first-principles calculation and machine learning

X Zhang, L Zhang, Y Wan, Y Shibuta… - Materials Today …, 2024 - Elsevier
Grain boundary (GB) segregation energy is an important factor affecting the segregation
behavior of solute atoms and the mechanical properties of alloys. In this study, first …

High‐Throughput First‐Principles Calculations and Machine Learning of Grain Boundary Segregation in Metals

D Scheiber, V Razumovskiy, O Peil… - Advanced Engineering …, 2024 - Wiley Online Library
The segregation of solute elements to defects in metals plays a fundamental role for
microstructure evolution and the material performance. However, the available …

[HTML][HTML] Effect of Er content on mechanical properties and microstructural evolution of highly-alloyed Mg-10Gd-5Y alloy

Z Zheng, Z Dong, B Jiang, Y Cheng, S Bai, A Zhang… - Materials & Design, 2024 - Elsevier
The influence of Er content on mechanical properties and microstructural evolution of highly-
alloyed Mg-10Gd-5Y-xEr alloys (x= 0, 2, 3.5, 5, and 6.5 wt%) are investigated. The tensile …

Stability and mobility of disconnections in solute atmospheres: Insights from interfacial defect diagrams

C Hu, DL Medlin, R Dingreville - Physical Review Letters, 2025 - APS
This Letter explores the stability of disconnections (step-dislocation defects) at grain
boundaries in binary alloys. We introduce interfacial defect diagrams, derived from atomistic …

Grain boundary solute segregation across the 5D space of crystallographic character

LH Serafin, ER Cluff, GLW Hart, ER Homer - Acta Materialia, 2025 - Elsevier
Solute segregation in materials with grain boundaries (GBs) has emerged as a popular
method to thermodynamically stabilize nanocrystalline structures. However, the impact of …

[HTML][HTML] Elemental Segregation and Solute Effects on Mechanical Properties and Processing of Vanadium Alloys: A Review

T Lei, C Hu, Q Zhang, X Wang - Metals, 2025 - mdpi.com
Vanadium (V) alloys, such as V-Cr, V-Ti, and V-Cr-Ti alloys, are promising candidates for
structural components in fusion energy systems because of their low activation, excellent …

[HTML][HTML] Effect of grain size on tensile deformation behavior of nano-polycrystalline Al and Al–Mg alloys with grain boundary segregation of Mg

J Chen, R Li, B Wang, G Liu - Journal of Materials Research and …, 2024 - Elsevier
Mg is easily segregated to the grain boundary of the Al–Mg alloy, which affects the
mechanical properties of the alloy. In order to reveal the role of Mg element at grain …