Strain-driven phase transition of molybdenum nanowire under uniaxial tensile strain

The phase transition processes of a single Mo nanowire under uniaxial tensile strains have been studied with molecular dynamics simulation. Two phase transitions were observed during the uniaxial tensile processes. The first one is the configuration of Mo nanowire transformed from BCC structure to FCC structure and the second one is that transformed from FCC-to-BCC. The phase structures have also been demonstrated with radial distribution function (RDF) analyses. A pseudoelasticity behavior was observed under large uniaxial tensile strain. Two average atomic energy curves of BCC and FCC structures as the function of the layer-space along [0 0 1] direction were obtained with embedded-atom method potential calculations, with which the strain-driven BCC-to-FCC and FCC-to-BCC phase transition mechanisms have been clarified clearly for Mo nanowire under uniaxial tensile strain.