Saddle point searches have been employed to investigate the migration mechanisms of W clusters on W nanoparticles, and to determine the corresponding migration energies for the possible migration paths of these clusters. The tungsten clusters containing up to four adatoms are found to prefer...

The brittle and elastic properties of the B2-MgRE (RE=Sc, Y, Ce, Pr, Nd, Gd, Tb, Dy, Ho, Er) intermetallics have been investigated using first-principles density functional calculations. The calculated equilibrium lattice constants and enthalpies of formation are in overall agreement with the...

The thermal and mechanical properties of Mg-Gd intermetallics MgGd, MgGd<Subscript>2</Subscript> and MgGd<Subscript>3</Subscript> are studied using a modified analytical embedded atom method. Calculated results agree well with the available experimental data and other theoretical results. The results on the elastic constants suggest that...</subscript></subscript>