Journal of Chemical Physics, Vol.106, No.19, 8196-8203, 1997
Orientational Ordering in the Mixed-Crystal Ar1-X(N-2)(X) - A Molecular-Dynamics Study
The mixed crystal Ar1-x(N-2)(x) was studied by molecular dynamics simulations in the NPT ensemble for three selected concentrations. The alpha <---->beta transition was not observed, instead the low temperature alpha phase shows a transition to a plastic fcc phase. The mixed crystals with fee arrangement tend to form orientationally ordered crystals. An orientational glass was obtained and characterized for x similar or equal to 0.7 and with an hcp structure in agreement with the experimental observations,
Keywords:LARGE-AMPLITUDE MOTIONS;SOLID NITROGEN;ABINITIO DESCRIPTION;PHASE-TRANSITION;LATTICE-DYNAMICS;GLASS STATE;ALPHA-PHASE;SIMULATIONS;MIXTURES;N-2