[HTML][HTML] Current application status of multi-scale simulation and machine learning in research on high-entropy alloys
D Jiang, L Xie, L Wang - Journal of Materials Research and Technology, 2023 - Elsevier
High-entropy alloys (HEAs) have garnered significant attention across various fields owing
to their unique design incorporating multi-principal elements and remarkable …
to their unique design incorporating multi-principal elements and remarkable …
Microscopic mechanisms of pressure-induced amorphous-amorphous transitions and crystallisation in silicon
Some low-coordination materials, including water, silica, and silicon, exhibit polyamorphism,
having multiple amorphous forms. However, the microscopic mechanism and kinetic …
having multiple amorphous forms. However, the microscopic mechanism and kinetic …
Vacancy diffusion barrier spectrum and diffusion correlation in multicomponent alloys
Vacancy diffusion serves a crucial role in many important kinetic behaviors and properties of
multicomponent alloys. Essential questions, however, persist regarding how chemical …
multicomponent alloys. Essential questions, however, persist regarding how chemical …
[HTML][HTML] Barrier-free predictions of short-range ordering/clustering kinetics in binary FCC solid solutions
We present comparisons of kinetic Monte Carlo (kMC) simulations of isothermal short-range
ordering (SRO) and clustering (SRC) kinetics in binary FCC alloys with a mean-field …
ordering (SRO) and clustering (SRC) kinetics in binary FCC alloys with a mean-field …
Element-dependent evolution of chemical short-range ordering tendency of NiCoFeCrMn under irradiation
The evolution of short-range order (SRO) structures under irradiation has a great impact on
the mechanical properties of high-entropy alloys. In this study, the atomistic mechanism of …
the mechanical properties of high-entropy alloys. In this study, the atomistic mechanism of …
Computational discovery of ultra-strong, stable, and lightweight refractory multi-principal element alloys. Part I: design principles and rapid down-selection
Refractory metal-based multi-principal element alloys (MPEAs) are compelling materials for
high-temperature (1000–2000 K) structural applications. However, only a minuscule fraction …
high-temperature (1000–2000 K) structural applications. However, only a minuscule fraction …
Machine learning based on-the-fly kinetic Monte Carlo simulations of sluggish diffusion in Ni-Fe concentrated alloys
Defect diffusion in concentrated alloys plays a key role on governing their unique
mechanical and physical properties. In such alloys, defect diffusion depends on its complex …
mechanical and physical properties. In such alloys, defect diffusion depends on its complex …
A deep learning approach for solving diffusion-induced stress in large-deformed thin film electrodes
Understanding the effects of large deformation on electrochemical performance of
electrodes, such as silicon and tin, in lithium-ion battery has stimulated great interest in …
electrodes, such as silicon and tin, in lithium-ion battery has stimulated great interest in …
Mapping high entropy state spaces for novel material discovery
High-entropy alloys show promising properties for novel catalytic designs, but their vast
potential configurations make them challenging to study computationally. Additionally, the …
potential configurations make them challenging to study computationally. Additionally, the …
Neural network kinetics for exploring diffusion multiplicity and chemical ordering in compositionally complex materials
Diffusion involving atom transport from one location to another governs many important
processes and behaviors such as precipitation and phase nucleation. The inherent chemical …
processes and behaviors such as precipitation and phase nucleation. The inherent chemical …