Two-dimensional SiP, SiAs, GeP and GeAs as promising candidates for photocatalytic applications
Group IV–V-type layered materials, such as SiP, SiAs, GeP and GeAs, are among the most
attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and …
attractive two-dimensional (2D) materials that exhibit anisotropic mechanical, optical and …
Retainable short-range order effects on the strength and toughness of NbMoTaW refractory high-entropy alloys
W Ji, MS Wu - Intermetallics, 2022 - Elsevier
Short range order (SRO) can affect the dislocation glide and twin nucleation in high-entropy
alloys (HEAs), leading to varying mechanical performance. However, the mechanical …
alloys (HEAs), leading to varying mechanical performance. However, the mechanical …
First-principles calculations of the viscosity in multicomponent metallic melts: Al-Cu-Ni as a test case
Calculating viscosity in multicompoinent metallic melts is a challenging task for both
classical and ab initio molecular dynamics simulations methods. The former may not to …
classical and ab initio molecular dynamics simulations methods. The former may not to …
Chemical order transitions within extended interfacial segregation zones in NbMoTaW
Interfacial segregation and chemical short-range ordering influence the behavior of grain
boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a …
boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a …
Active learning and molecular dynamics simulations to find high melting temperature alloys
Active learning (AL) can drastically accelerate materials discovery; its power has been
shown in various classes of materials and target properties. Prior efforts have used machine …
shown in various classes of materials and target properties. Prior efforts have used machine …
[HTML][HTML] Developing a variable charge potential for Hf/Nb/Ta/Ti/Zr/O system via machine learning global optimization
Y Wu, W Yu, S Shen - Materials & Design, 2023 - Elsevier
Despite widespread attentions on the HfNbTaTiZr refractory high-entropy alloy (RHEA)
owing to various exceptional properties, insights into nanostructure-property relations are …
owing to various exceptional properties, insights into nanostructure-property relations are …
Supervised deep learning prediction of the formation enthalpy of complex phases using a DFT database: The σ− phase as an example
JC Crivello, JM Joubert, N Sokolovska - Computational Materials Science, 2022 - Elsevier
Abstract Machine learning (ML) methods are becoming the state-of-the-art in numerous
domains, including material sciences. In this manuscript, we demonstrate how ML can be …
domains, including material sciences. In this manuscript, we demonstrate how ML can be …
Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys
Local lattice distortions in a series of body-centered cubic alloys, including refractory high-
entropy alloys, are investigated by means of atomic volumes, atomic charges, and atomic …
entropy alloys, are investigated by means of atomic volumes, atomic charges, and atomic …
Compositional effects on the mechanical and thermal properties of MoNbTaTi refractory complex concentrated alloys
Refractory complex concentrated alloys are an emerging class of materials that attracts
attention due to their stability and performance at high temperatures. In this study, we …
attention due to their stability and performance at high temperatures. In this study, we …
[HTML][HTML] Design of a dual-phase hcp-bcc high entropy alloy strengthened by ω nanoprecipitates in the Sc-Ti-Zr-Hf-Re system
High entropy alloys (HEAs) in the hexagonal close-packed (hcp) phase usually show poor
mechanical properties. We demonstrate here, by use of ab initio simulations and detailed …
mechanical properties. We demonstrate here, by use of ab initio simulations and detailed …