Distinct anharmonic characteristics of phonon-driven lattice thermal conductivity and thermal expansion in bulk MoSe<sub>2</sub> and WSe<sub>2</sub>
Mayanak K. Gupta, S. Kumar, R. Mittal, S. K. Mishra, S. Rols, Olivier Delaire, Arumugum Thamizhavel, P. U. Sastry, S. L. Chaplot
Abstract
Machine-learning molecular dynamics simulations pave the way to completely treat the anharmonicity of phonons. Low-energy anharmonic modes in transition-metal dichalcogenides drive the thermal and transport properties.
Topics & Concepts
AnharmonicityPhononCondensed matter physicsThermal conductivityLattice (music)Materials scienceThermalThermal expansionPhysicsThermodynamicsComposite materialAcousticsThermal properties of materialsMachine Learning in Materials ScienceAdvanced Thermoelectric Materials and Devices