An ab initio molecular dynamics exploration of associates in Ba-Bi liquid with strong ordering trends
Jianbo Ma, Shun‐Li Shang, Hojong Kim, Zi‐Kui Liu
Topics & Concepts
Materials scienceCALPHADEnthalpy of mixingMolecular dynamicsPolyhedronAb initioPentagonal bipyramidal molecular geometryChemical physicsEnthalpyAb initio quantum chemistry methodsCrystallographyThermodynamicsPhase diagramCrystal structureMoleculeComputational chemistryChemistryPhysicsPhase (matter)Organic chemistryMathematicsGeometryMaterial Dynamics and PropertiesTheoretical and Computational PhysicsHigh-pressure geophysics and materials