Screening of generalized stacking fault energies, surface energies and intrinsic ductile potency of refractory multicomponent alloys
Body-centered cubic (bcc) refractory multicomponent alloys are of great interest due to their
remarkable strength at high temperatures. Optimizing the chemical compositions of these …
remarkable strength at high temperatures. Optimizing the chemical compositions of these …
Stability of the B2 phase in refractory high entropy alloys containing aluminum
We study the phase stability of the B2 phase in a two-phase Al 0. 5 NbTa 0. 8 Ti 1. 5 V 0. 2 Zr
refractory high entropy alloy. We find that the ordered phase of this alloy primarily contains …
refractory high entropy alloy. We find that the ordered phase of this alloy primarily contains …
Adsorption of oxygen to high entropy alloy surfaces for up to 2 ML coverage using density functional theory and monte carlo calculations
TD Doležal, AJ Samin - Langmuir, 2022 - ACS Publications
High-entropy alloys (HEAs) manufactured with refractory elements are candidates for high-
temperature structural applications. To enhance our understanding of oxidation in these …
temperature structural applications. To enhance our understanding of oxidation in these …
Phase prediction for high-entropy alloys using generative adversarial network and active learning based on small datasets
C Chen, HR Zhou, WM Long, G Wang… - Science China …, 2023 - Springer
In this paper, a new machine learning (ML) model combining conditional generative
adversarial networks (CGANs) and active learning (AL) is proposed to predict the body …
adversarial networks (CGANs) and active learning (AL) is proposed to predict the body …
A computational approach for mapping electrochemical activity of multi-principal element alloys
Multi principal element alloys (MPEAs) comprise an atypical class of metal alloys. MPEAs
have been demonstrated to possess several exceptional properties, including, as most …
have been demonstrated to possess several exceptional properties, including, as most …
Stability of the B2 phase among refractory metals
J Wang, A Barooni, M Ghazisaeidi - Acta Materialia, 2024 - Elsevier
Energy efficiency demands finding new materials for applications at elevated temperatures.
Refractory multicomponent alloys with a BCC/B2 microstructure promise to serve as …
Refractory multicomponent alloys with a BCC/B2 microstructure promise to serve as …
Bond synergy model for bond energies in alloy oxides
In this work we introduce a metal-oxide bond-energy model for alloy oxides based on pure-
phase bond energies and bond synergy factors that describe the effect of alloying on the …
phase bond energies and bond synergy factors that describe the effect of alloying on the …
A fast and robust method for predicting the phase stability of refractory complex concentrated alloys using pairwise mixing enthalpy
The ability to predict the composition-and temperature-dependent stability of refractory
complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural …
complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural …
Sampling lattices in semi-grand canonical ensemble with autoregressive machine learning
J Damewood, D Schwalbe-Koda… - npj Computational …, 2022 - nature.com
Calculating thermodynamic potentials and observables efficiently and accurately is key for
the application of statistical mechanics simulations to materials science. However, naive …
the application of statistical mechanics simulations to materials science. However, naive …
Efficient determination of solid-state phase equilibrium with the multicell Monte Carlo method
E Antillon, M Ghazisaeidi - Physical Review E, 2020 - APS
Building on our previously introduced multicell Monte Carlo (MC) 2 method for modeling
phase coexistence, this paper provides important improvements for efficient determination of …
phase coexistence, this paper provides important improvements for efficient determination of …