Computational modeling of grain boundary segregation: A review

C Hu, R Dingreville, BL Boyce - Computational Materials Science, 2024 - Elsevier
Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in
nature, with grain boundaries that separate well-defined crystalline regions that influence …

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 …

Analysis of grain-boundary segregation of hydrogen in bcc-Fe polycrystals via a nano-polycrystalline grain-boundary model

K Ito, Y Tanaka, K Tsutsui, H Sawada - Computational Materials Science, 2023 - Elsevier
Hydrogen embrittlement caused by hydrogen segregation at grain boundaries (GBs) is the
most serious issue in the development of high-strength steels, but the mechanisms behind …

Atomistically informed phase field study of austenite grain growth

A Suhane, D Scheiber, VI Razumovskiy… - Computational Materials …, 2023 - Elsevier
Atomistically-informed phase field simulations have been performed to investigate the effect
of five common alloying elements (Nb, Ti, Mo, V, Mn) on austenite grain growth. The …

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 …

Triple junction solute segregation in Al-based polycrystals

N Tuchinda, CA Schuh - Physical Review Materials, 2023 - APS
Solute segregation is a crucial means of stabilizing nanostructured alloys, and at very small
grain sizes, this requires consideration of triple junctions (TJs), which attain a meaningful …

Controlling diffusion in gold bonding materials for high reliability via microalloying of trace rare earth metals

B Zhang, L Xu, K Xiong, J He, X Rong, Y Mao, X Tang - Scripta Materialia, 2023 - Elsevier
Diffusion plays a vital role in regulating microstructure evolution and properties of metallic
materials. However, understandings of how microalloying affects diffusion kinetics in gold …

Representative grain boundaries during anisotropic grain growth

A Suhane, M Militzer - Computational Materials Science, 2023 - Elsevier
Conventional grain growth models do not account for the variability in grain boundary (GB)
mobility, GB energy, and solute segregation energy that depend in detail on the GB …

Modelling of the diffusional austenite-ferrite transformation

M Militzer, C Hutchinson, H Zurob… - International …, 2023 - journals.sagepub.com
The austenite-ferrite transformation is the key metallurgical tool to tailor properties of low
alloyed steels and remains an active area of research. Models have yet to be developed …

Stochastic model and kinetic Monte Carlo simulation of solute interactions with stationary and moving grain boundaries. II. Application to two-dimensional systems

Y Mishin - Physical Review Materials, 2023 - APS
In Part I of this work, we proposed a stochastic model describing solute interactions with
stationary and moving grain boundaries (GBs) and applied it to planar GBs in 1D systems …