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Pure Magnesium DFT calculations for interatomic potential fitting
This dataset provides DFT (density functional theory as implemented in VASP, Vienna Ab Initio Simulation Package) calculations for pure Magnesium. It was designed by Binglun... -
First principles study of the effect of hydrogen in austenitic stainless stee...
Hydrogen (H) embrittlement in multicomponent austenitic alloys is a serious limitation to their application in many environments. Recent experiments show that the High-Entropy... -
Machine learning for metallurgy: a neural network potential for Al-Cu-Mg
High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting... -
Machine learning for metallurgy: neural network potentials for Al-Cu-Mg and A...
Most metallurgical properties, e.g., dislocation propagation, precipitate formation, can only be fully understood atomistically but most phenomena and quantities of interest... -
Theory of twin strengthening in fcc high entropy alloys
Twinning in fcc High Entropy Alloys (HEAs) has been implicated as a possible mechanism for hardening that enables enhanced ductility. Here, a theory for the twinning stress is... -
Mechanism and prediction of hydrogen embrittlement in fcc stainless steels an...
The urgent need for clean energy coupled with the exceptional promise of hydrogen (H) as a clean fuel is driving development of new metals resistant to hydrogen embrittlement.... -
Mechanism and prediction of hydrogen embrittlement in fcc stainless steels an...
The urgent need for clean energy coupled with the exceptional promise of hydrogen (H) as a clean fuel is driving development of new metals resistant to hydrogen embrittlement.... -
High energy barriers for edge dislocation motion in body-centered cubic high ...
Recent theory proposes that edge dislocations in random body-centered cubic (BCC) high entropy alloys have high barriers for motion, conveying high strengths up to high...
