Huanzhang Lu

A Statistical Thermodynamic Lattice Model for Cu–In Coupled Substitution in Sphalerite

Version 2.0. This version corrects the equilibration argument of Section 4.7. Replica-exchange sampling reaches a state 3.1 eV over the box below anything the version 1 annealing protocol attained, showing that the two-trajectory test reported there was not a sufficient test of e...

A Statistical Thermodynamic Lattice Model for Cu–In Coupled Substitution in Sphalerite

This record contains the complete reference implementation, the numerical results underlying every figure and table, and the manuscript for a statistical thermodynamic lattice model of copper-indium coupled substitution in sphalerite. Indium in sphalerite is almost invariably acc...