Pressure dependence of the structure of liquid NiTi: a molecular dynamics study

We evaluate the structure of liquid NiTi under various pressures from 0 GPa to 40 GPa in the atomic level using molecular dynamics simulations. The structure factor and radial distribution function are used to investigate the general structural change of the system. Further identification of the local structures is examined by the bond-angle method and bond-angle distribution analysis. From our results, we found that the count of the local structure of fcc, hcp, bcc, and icosahedral short-range order monotonically increase when the pressures increase. We also observed in our results that the size of the local cluster grows as the pressure increases, and the long-range connectivity of the quasi-crystal is achieved at high pressure.