Machine learning force field molecular dynamics simulations reveal anisotropic crystallization in Sb2S3 with [100] facet fastest growth and interface-controlled kinetics with activation energy 0.55-0.57 eV.
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Tensile strain boosts Li+ diffusivity in Li3YCl6 while compressive strain reduces it, but the critical temperature separating 1D hopping from 3D cooperative diffusion remains unchanged.
Ab initio calculations show that vacancy formation Gibbs energies in B2 MoTa drop much more steeply for Ta-site vacancies (2.1 eV) than Mo-site vacancies (1.1 eV) from 0 to 3000 K due to quasiharmonic and anharmonic vibrational effects.
citing papers explorer
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Anisotropic Crystallization Kinetics and Interfacial Dynamics of Phase-Change Material Sb$_2$S$_3$ from Machine Learning Force Field Simulations
Machine learning force field molecular dynamics simulations reveal anisotropic crystallization in Sb2S3 with [100] facet fastest growth and interface-controlled kinetics with activation energy 0.55-0.57 eV.
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Strain-Dependent Ionic Transport in Li3YCl6 Solid Electrolytes
Tensile strain boosts Li+ diffusivity in Li3YCl6 while compressive strain reduces it, but the critical temperature separating 1D hopping from 3D cooperative diffusion remains unchanged.
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Temperature dependence of the Gibbs energies of formation of point defects in B2 MoTa from ab initio calculations
Ab initio calculations show that vacancy formation Gibbs energies in B2 MoTa drop much more steeply for Ta-site vacancies (2.1 eV) than Mo-site vacancies (1.1 eV) from 0 to 3000 K due to quasiharmonic and anharmonic vibrational effects.