Diffusivities of Cu-Ni and Cu-Si liquids calculated via ab initio molecular dynamics and the assessment of atomic mobilities
V.B. Rajkumar, Yong Du, Jiong Wang, Yuling Liu
Topics & Concepts
Molecular dynamicsMobilitiesChemical physicsAb initioAb initio quantum chemistry methodsMaterials scienceDiffusionComputational chemistryPhysical chemistryChemistryThermodynamicsMoleculeOrganic chemistryPhysicsSociologySocial sciencenanoparticles nucleation surface interactionsChemical Thermodynamics and Molecular StructureThermodynamic and Structural Properties of Metals and Alloys