Normal compression increases and tension decreases stable and unstable stacking fault energies in Al, Ni, Cu, Ag, Au, and Pt according to DFT, accompanied by inelastic normal expansion, while many potentials predict opposite trends.
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cond-mat.mtrl-sci 2years
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Two new interatomic potentials for platinum trained only on DFT data outperform existing models in matching quantum calculations and experimental properties.
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The effect of normal stress on stacking fault energy in face-centered cubic metals
Normal compression increases and tension decreases stable and unstable stacking fault energies in Al, Ni, Cu, Ag, Au, and Pt according to DFT, accompanied by inelastic normal expansion, while many potentials predict opposite trends.
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Interatomic potentials for platinum
Two new interatomic potentials for platinum trained only on DFT data outperform existing models in matching quantum calculations and experimental properties.