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 …
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 …
Incommensurate grain-boundary atomic structure
T Seki, T Futazuka, N Morishige, R Matsubara… - Nature …, 2023 - nature.com
Grain-boundary atomic structures of crystalline materials have long been believed to be
commensurate with the crystal periodicity of the adjacent crystals. In the present study, we …
commensurate with the crystal periodicity of the adjacent crystals. In the present study, we …
First-principles study of carbon segregation in bcc iron symmetrical tilt grain boundaries
Segregation of light elements can profoundly affect the energies and cohesive properties of
grain boundaries. First-principles calculations have been performed to determine the carbon …
grain boundaries. First-principles calculations have been performed to determine the carbon …
[HTML][HTML] A highly transferable and efficient machine learning interatomic potentials study of α-Fe–C binary system
Abstract Machine learning interatomic potentials (MLIPs) for α-iron and carbon binary
system have been constructed aiming for understanding the mechanical behavior of Fe–C …
system have been constructed aiming for understanding the mechanical behavior of Fe–C …
General-purpose neural network interatomic potential for the -iron and hydrogen binary system: Toward atomic-scale understanding of hydrogen embrittlement
To understand the physics of hydrogen embrittlement at the atomic scale, a general-purpose
neural network interatomic potential (NNIP) for the α-iron and hydrogen binary system is …
neural network interatomic potential (NNIP) for the α-iron and hydrogen binary system is …
Effect of alloying solutes on hydrogen segregation at pure iron Σ3 (111) grain boundary: First-principles calculation
Z Xu, L Cheng, K **a, C Hu, K Wu - International Journal of Hydrogen …, 2024 - Elsevier
Hydrogen segregation behaviors at BCC-Fe Σ3 (111) grain boundary (GB) as well as the
effects of alloying solutes were studied by the first-principles method. The segregation …
effects of alloying solutes were studied by the first-principles method. The segregation …
[HTML][HTML] Artificial neural network molecular mechanics of iron grain boundaries
Y Shiihara, R Kanazawa, D Matsunaka, I Lobzenko… - Scripta Materialia, 2022 - Elsevier
This study reports grain boundary (GB) energy calculations for 46 symmetric-tilt GBs in α-
iron using molecular mechanics based on an artificial neural network (ANN) potential and …
iron using molecular mechanics based on an artificial neural network (ANN) potential and …
Mechanical properties of Fe-rich Si alloy from Hamiltonian
The physical origins of the mechanical properties of Fe-rich Si alloys are investigated by
combining electronic structure calculations with statistical mechanics means such as the …
combining electronic structure calculations with statistical mechanics means such as the …
Grain boundaries in bcc-Fe: A density-functional theory and tight-binding study
Grain boundaries (GBs) have a significant influence on material properties. In the present
paper, we calculate the energies of eleven low-Σ (${\rm {\Sigma}}\leqslant 13$) symmetrical …
paper, we calculate the energies of eleven low-Σ (${\rm {\Sigma}}\leqslant 13$) symmetrical …