Size, Temperature, and Strain-Rate Dependence on Tensile Mechanical Behaviors of Ni3Sn4 Intermetallic Compound Using Molecular Dynamics Simulation

This study focuses on exploring the mechanical properties and nonlinear stress-strain behaviors of monoclinic Ni3Sn4 single crystals under uniaxial tensile test and also their size, temperature, and strain-rate dependence through constant temperature molecular dynamics (MD) simulation using Berendsen thermostat. The deformation evolution of the Ni3Sn4 atomic nanostructure during the tensile test is observed. In addition, the tensile yield strains of various Ni3Sn4 single crystals at different strain rates and temperatures are characterized through unloading process. At last, by way of linear regression analysis, the corresponding normal elastic stiffness constants are approximated and then compared with the literature theoretical data. The radial distribution function analysis shows that Ni3Sn4 single crystal in a one-dimensional nanowire configuration would become a highly disordered structure after thermal equilibration, thereby possessing amorphous-like mechanical behaviors and properties. The initial elastic deformation of Ni3Sn4 single crystal is governed by the reconfiguration of surface atoms, and its deformation evolution after further uniaxial tensile straining is characterized by Ni=Sn bond straightening, bond breakage, inner atomic distortion, cross-section shrinking, and rupture. The calculated normal elastic constants of Ni3Sn4 single crystal are found to be consistent with the literature theoretical data.