Solving a problem with a single parameter: a smooth bcc to fcc phase transition for metallic lithium
Paul Jerabek, Antony Burrows, Peter Schwerdtfeger
Abstract
DFT calculations show how bcc lithium transforms from being meta-stable to quasi-degenerate with fcc along the martensitic cuboidal path when phonon contributions are added. This resolves a long-standing controversy about these two Li structures.
Topics & Concepts
Lithium (medication)Phase (matter)Density functional theoryCondensed matter physicsLithium metalMaterials scienceDegenerate energy levelsTransformation (genetics)MetalPath (computing)Transition metalPhase transitionThermodynamicsComputational chemistryChemistryPhysicsQuantum mechanicsBattery (electricity)MetallurgyCatalysisEndocrinologyPower (physics)GeneProgramming languageComputer scienceBiochemistryMedicineRare-earth and actinide compoundsAdvancements in Battery MaterialsMuon and positron interactions and applications