A protocol is introduced to derive effective inertial and viscous-damping constants for nonequilibrium polarization dynamics in soft-mode ferroelectric PbTiO3.
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cond-mat.mtrl-sci 2years
2026 2verdicts
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The Interface Reactor sampling strategy constructs a qNEP enabling hundred-nanosecond MD simulations that uncover mixed co-formation SEI in carbonates versus surface-energy-controlled NaF barriers in ethers for sodium batteries.
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Effective dynamic constants for nonequilibrium third-principles simulations
A protocol is introduced to derive effective inertial and viscous-damping constants for nonequilibrium polarization dynamics in soft-mode ferroelectric PbTiO3.
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Unveiling Mechanisms of SEI Formation and Sodium Loss in Sodium Batteries via Interface Reactor Sampling
The Interface Reactor sampling strategy constructs a qNEP enabling hundred-nanosecond MD simulations that uncover mixed co-formation SEI in carbonates versus surface-energy-controlled NaF barriers in ethers for sodium batteries.