Computational Investigation of Copper Phosphides as Conversion Anodes for Lithium-Ion Batteries.

ABSTRACT: Using first-principles structure searching with density-functional theory (DFT), we identify a novel Fm3̅m phase of Cu₂P and two low-lying metastable structures, an I4̅3d-Cu₃P phase and a Cm-Cu₃P₁₁ phase. The computed pair distribution function of the novel Cm-Cu₃P₁₁ phase shows its structural similarity to the experimentally identified Cm-Cu₂P₇ phase. The relative stability of all Cu-P phases at finite temperatures is determined by calculating the Gibbs free energy using vibrational effects from phonon modes at 0 K. From this, a finite-temperature convex hull is created, on which Fm3̅m-Cu₂P is dynamically stable and the Cu_3-

SUBMITTER: Harper AF 

PROVIDER: S-EPMC7469244 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature