Fully flexible unit cell simulation with recursive thermostat chains

The recursive thermostat chained fully flexible cell molecular dynamic simulation (NsigmaT ensemble) is performed. The ensemble is based on the metric tensor, whose components are used as extended variables. These variables are combined with Nosé-Poincaré recursive thermostat chains. This extended Hamiltonian approach preserves Hamiltonian in structure, and the partition function satisfies the NsigmaT ensemble state in phase space. In the present study, the generalized leap frog method was employed for time integration. The resulting molecular dynamics simulation was performed for bulk and thin film solid materials in the face-centered-cubic crystal structure. Uniaxial tension test and simple shear test are performed to predict the behaviors of a solid material in the bulk state and nanoscale thin film state. The proposed flexible cell method should serve as a powerful tool for the prediction of mechanical and thermal properties of solid materials including nanoscale behavior.