The structural exploration of thermodynamics and dynamics in Ti-Ni liquid by ab initio molecular dynamics simulation
Jiayin Li, Ruilin Xiao, Jingyu Qin, Ying Ruan, Hui Li
Topics & Concepts
Molecular dynamicsThermodynamicsDiffusionEnthalpyAb initioWork (physics)ChemistryAtmospheric temperature rangeShort range orderChemical physicsAb initio quantum chemistry methodsMixing (physics)Physical chemistryMaterials scienceComputational chemistryCrystallographyMoleculePhysicsOrganic chemistryQuantum mechanicsnanoparticles nucleation surface interactionsQuasicrystal Structures and PropertiesIntermetallics and Advanced Alloy Properties