First principles prediction of the Al-Li phase diagram including configurational and vibrational entropic contributions

Density of configurational states from first-principles calculations: the phase diagram of Al-Na surface alloys.

The structural phases of Al(x)Na(1-x) surface alloys have been investigated theoretically and experimentally. We describe the system using a lattice-gas Hamiltonian, determined from density functional theory, together with Monte Carlo (MC) calculations. The obtained phase diagram reproduces the experiment on a quantitative level. From calculation of the (configurational) density of states by th...

First-Principles Calculation of the Cu-Li Phase Diagram

Abstact We present first-principles calculations of the solid-state portion of the Cu-Li phase diagram based on the cluster expansion formalism coupled with the use of (i) bond length-dependent transferable force constants and lattice dynamics calculations to model of vibrational disorder and (ii) lattice gas Monte Carlo simulations to model configurational disorder. These calculations help set...

Li-Fe-P-O2 Phase Diagram from First Principles Calculations

We present an efficient way to calculate the phase diagram of the quaternary Li-Fe-P-O2 system using ab initio methods. The ground-state energies of all known compounds in the Li-Fe-P-O2 system were calculated using the generalized gradient approximation (GGA) approximation to density functional theory (DFT) and the DFT+U extension to it. Considering only the entropy of gaseous phases, the phas...

Automating First-Principles Phase Diagram Calculations

Devising a computational tool that assesses the thermodynamic stability of materials is among the most important steps required to build a “virtual laboratory”, where materials could be designed from first-principles without relying on experimental input. Although the formalism that allows the calculation of solid state phase diagrams from first principles is well established, its practical imp...

First Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium