Crystallization of FCC and BCC Liquid Metals Studied by Molecular Dynamics Simulation

The atomic structure variations on cooling, vitrification and crystallization processes in liquid metals face centered cubic (FCC) Cu are simulated in the present work in comparison with body centered cubic (BCC) Fe. The process is done on continuous cooling and isothermal annealing using a classical molecular-dynamics computer simulation procedure with an embedded-atom method potential at constant pressure. The structural changes are monitored with direct structure observation in the simulation cells containing from about 100 k to 1 M atoms. The crystallization process is analyzed under isothermal conditions by monitoring density and energy variation as a function of time. A common-neighbor cluster analysis is performed. The results of thermodynamic calculations on estimating the energy barrier for crystal nucleation and a critical nucleus size are compared with those obtained from simulation. The differences in crystallization of an FCC and a BCC metal are discussed.

Temperature and Loading Rate Effect on the Load-Displacement Response of Metal-Metallic Glass (Al-Cu50Zr50) Layered Structure during Nano-Indentation

Molecular dynamics (MD) simulations of metal-metallic glass (Al-Cu50Zr50) multilayer during nanoindentation is carried out to investigate the load-displacement response, mechanical properties and deformation mechanisms. The indentation study is carried out at temperatures in the range of cryogenic to room temperature (10 K-300 K). The indenter speeds are varied between 0.5-5 Å/ps to study the effect of loading rate. The interaction between Al-Cu-Zr atoms are defined by EAM (Embedded Atom Method) potential. A sample size of 200 Å × 200 Å × 200 Å (in x y z-direction) comprising of 538538 atoms is used for nanoindentation. P P S boundary condition (BC) in x y z direction and NVT ensemble are used. We observed a peak load of 117 nN, at a temperature of 10 K with a loading rate of 5 Å/ps. We found that as the loading rate increase, the peak load also increases. As anticipated, the increase in temperature decreases the strength of the multilayer. The atomic displacement vector plots reveal that MG act as hurdles to the movement of dislocations nucleated at the interface.