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.
Atomic cluster expansion for accurate and transferable interatomic potentials.Physical Review B, 99(1):014104, January 2019
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Bayesian optimization with Gaussian processes unifies minimization, single-point saddle searches, and double-ended path searches on potential energy surfaces through a shared six-step surrogate loop using derivative observations and inverse-distance kernels.
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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.
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Bayesian optimization with Gaussian processes unifies minimization, single-point saddle searches, and double-ended path searches on potential energy surfaces through a shared six-step surrogate loop using derivative observations and inverse-distance kernels.