Properties and Material

For the bulk Cu$_{\rm 3}$Au and CuAu we calculated the long- and short-range order parameter, the lattice constant, mean square displacements and the internal energy. We also examined the stoichiometry profile, the order parameters and the strains of the [001] $\Sigma$ = 5, 13, 17 and 25 twist boundaries and the [001] $\Sigma$ = 17 tilted boundary of Cu$_{\rm 3}$Au as well as the [001] surface. Antiphase boundaries of the Cu$_{\rm 3}$Au and CuAu were also studied.