MD simulation of a copper rod under thermal shock

Abstract

In this paper, thermoelastic problem of onedimensional copper rod under thermal shock is simulated using molecular dynamics method by adopting embedded atom method potential. The rod is on axis x, the left outermost surface of which is traction free and the right outermost surface is fixed. Free boundary condition is imposed on the outermost surfaces in direction y and z. The left and right ends of the rod are subjected to hot and cold baths, respectively. Temperature, displacement and stress distributions are obtained along the rod at different moments, which are shown to be limited in the mobile region, indicating that the heat propagation speed is limited rather than infinite. This is consistent with the prediction given by generalized thermoelastic theory. From simulation results we find that the speed of heat conduction is the same as the speed of thermal stress wave. In the present paper, the simulations are conducted using the large-scale atomic/molecular massively parallel simulator and completed visualization software.

Molecular dynamics study of thermal stress and heat propagation in tungsten under thermal shock

“…However, this kind of atomic stress is the intensity value of the atomic volume, which is entirely different from the finite element method (FEM) which is based on continuum mechanics. [25] In order to correspond to the Cauchy stress, one of the most important quantities in the theoretical framework of continuum mechanics, the fundamental Lagrangian atomic stress [31,32] is used to calculate the atomic stress. The definition is…”

“…Numerical simulations based on the molecular dynamics (MD) technique play an important role in this field. [3,4,18,[20][21][22][23][24][25][26][27] Belonoshko [20] has investigated the Hugoniot equation of state at the transition of argon (Ar) from solid to liquid undertaken by shock wave with a three-dimensional (3D) MD simulation. Upadhyay and Urbassek [4] have studied the fragmentation patterns of ultrathin metal films as a function of the initial energization with MD simulation.…”

Study of lattice thermal conductivity of alpha-zirconium by molecular dynamics simulation

“…In fact, MD simulation has been a useful method to study thermal conductivity by phonons. [7][8][9][10][11][12][13][14][15][16][17][18][19] The anisotropy of thermal conductivity, [15] interface effect, [9,16] and size effect [7,10,11] on thermal conductivity were specially discussed. In MD simulations, the thermal conductivity can be computed either using equilibrium MD (EMD) [13,16,20,21] or non-equilibrium MD (NEMD).…”