Computational modeling of grain boundary segregation: A review
Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in
nature, with grain boundaries that separate well-defined crystalline regions that influence …
nature, with grain boundaries that separate well-defined crystalline regions that influence …
The segregation of transition metals to iron grain boundaries and their effects on cohesion
The segregation of transition metal elements to grain boundaries in steels plays a critical
role in determining their cohesion. Here, we investigate the segregation, co-segregation …
role in determining their cohesion. Here, we investigate the segregation, co-segregation …
Entropy: A controversy between experiment and calculations in grain boundary segregation
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 …
materials and their technological applications. However, 50 years since starting its intensive …
Phosphorus and transition metal co-segregation in ferritic iron grain boundaries and its effects on cohesion
The phenomenological interplay in the segregation of phosphorus (P) and transition metal
(TM) elements at grain boundaries (GBs) in steels has long been suspected to be the main …
(TM) elements at grain boundaries (GBs) in steels has long been suspected to be the main …
Atomistic simulations and machine learning of solute grain boundary segregation in Mg alloys at finite temperatures
Understanding solute segregation thermodynamics is the first step in investigating grain
boundary (GB) properties, such as strong yttrium (Y) effects on grain growth and texture …
boundary (GB) properties, such as strong yttrium (Y) effects on grain growth and texture …
The vibrational entropy spectra of grain boundary segregation in polycrystals
N Tuchinda, CA Schuh - Acta Materialia, 2023 - Elsevier
The vibrational contributions to the energetics of grain boundary segregation are calculated
for binary Ni polycrystals with solutes of Pd, Pt, Ag, Au and Cu. The computational challenge …
for binary Ni polycrystals with solutes of Pd, Pt, Ag, Au and Cu. The computational challenge …
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 …
most serious issue in the development of high-strength steels, but the mechanisms behind …
Atomistically informed phase field study of austenite grain growth
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 …
of five common alloying elements (Nb, Ti, Mo, V, Mn) on austenite grain growth. The …
Grain boundary segregation predicted by quantum-accurate segregation spectra but not by classical models
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 …
forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial …
Efficient descriptors and active learning for grain boundary segregation
Segregation of solutes to grain boundaries (GBs) is an important process having a large
impact on mechanical properties of metallic alloys. In this work, we show how accurate …
impact on mechanical properties of metallic alloys. In this work, we show how accurate …