Molecular statistical thermodynamics – A distinct and efficient numerical approach to quasi-static analysis of nanomaterials at finite temperature

This paper briefly reviews a distinct and efficient numerical approach to quasi-static analysis of nanomaterials at finite temperature: molecular statistical thermodynamics (MST), especially its various applications and efficiency. Different from molecular dynamics (MD) based on Newton equations, MST is a half-analytical numerical method based on the minimization of Helmholtz free energy. The applications of MST to compression of nanorods, nanoindentations and tension of nanowires show that MST is capable of characterizing the nucleation, propagation and interaction of dislocations as well as phase transformations involved in quasi-static deformations. Not only the mechanical responses and properties calculated with MST are in agreement with MD simulations, but the size effect of Young’s modulus of zinc oxide nanowires calculated with MST are also in good consistency with experimental results. All these results justify the reliability of MST. Furthermore, the efficiency analysis indicates that MST is dramatically faster than MD for quasi-static processes and is expected to be capable of simulating nanomaterials at larger scales with high efficiency.