Exploring thermal expansion of carbon-based nanosheets by machine-learning interatomic potentials
Bohayra Mortazavi, Ali Rajabpour, Xiaoying Zhuang, Timon Rabczuk, Alexander V. Shapeev
Topics & Concepts
Molecular dynamicsInteratomic potentialThermal expansionPhononThermalStatistical physicsAb initioDensity functional theoryNegative thermal expansionMaterials scienceComputer scienceNanotechnologyComputational chemistryChemistryPhysicsThermodynamicsQuantum mechanicsMetallurgyMachine Learning in Materials ScienceThermal properties of materialsGraphene research and applications