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cond-mat.mtrl-sci2026
A Comparative Study of Molecular Dynamics Approaches for Simulating Ionic Conductivity in Solid Lithium Electrolytes
Dounia Shaaban Kabakibo, Félix Therrien, Yoshua Bengio +4
Accurate prediction of ionic conductivity is critical for the design of high-performance solid-state electrolytes in next-generation batteries. We benchmark molecular dynamics (MD)…
cond-mat.mtrl-sci2026
Opposite impact of thermal expansion and phonon anharmonicity on the phonon-limited resistivity of elemental metals from first principles
Ao Wang, Junwen Yin, Félix Antoine Goudreault +3
Understanding electrical resistivity in metals remains a central challenge in quantifying charge transport at finite temperature. Current first-principles calculations based on the…
cond-mat.mtrl-sci2025
Effects of Spin-Orbit Coupling and Thermal Expansion on the Phonon-limited Resistivity of Pb from First Principles
Félix Antoine Goudreault, Samuel Poncé, Feliciano Giustino +1
Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity, therma…