Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution
Bohayra Mortazavi, Evgeny V. Podryabinkin, Ivan S. Novikov, Timon Rabczuk, Xiaoying Zhuang, Alexander V. Shapeev
Topics & Concepts
AnharmonicityThermal conductivityInteratomic potentialDensity functional theoryMolecular dynamicsBoltzmann equationBottleneckAb initioEmbedded atom modelStatistical physicsMaterials scienceComputer scienceThermodynamicsPhysicsComputational chemistryChemistryCondensed matter physicsQuantum mechanicsEmbedded systemThermal properties of materialsMachine Learning in Materials ScienceAdvanced Thermoelectric Materials and Devices