Abstract
Structural phase transformation in bulk single crystal Cu in different orientation under shock loading of different intensities has been investigated in this article. Atomistic simulations, such as, classical molecular dynamics using embedded atom method (EAM) interatomic potential and ab-initio based molecular dynamics simulations, have been carried out to demonstrate FCC-to-BCT phase transformation under shock loading of 〈100〉 oriented bulk single crystal copper. Simulated x-ray diffraction patterns have been utilized to confirm the structural phase transformation before shock-induced melting in Cu(100).
Highlights
Copper is one of the most common elements worldwide
Friedel[22] postulated that even though BCC phase of Cu is energetically unstable at the ground state, it may be preferred to the system at high temperature due to its large entropy resulting from low-energy vibrational transverse modes
In this work multi-million atom classical non-equilibrium molecular dynamics (NEMD) simulations (based on many-body embedded atom method (EAM) interatomic potential for Cu parameterized by Mishin et al.31) has been carried out for simulating piston driven shock compression of single crystal FCC copper with different orientations, 〈100〉, 〈110〉 and 〈111〉 for the piston velocity of 0.8–3.0 km/s
Summary
In this work multi-million atom classical non-equilibrium molecular dynamics (NEMD) simulations (based on many-body embedded atom method (EAM) interatomic potential for Cu parameterized by Mishin et al.31) has been carried out for simulating piston driven shock compression of single crystal FCC copper with different orientations, 〈100〉, 〈110〉 and 〈111〉 for the piston velocity of 0.8–3.0 km/s. A combination of thermal broadening of the peaks and the ‘shoulder region’ results in the formation of ‘kink’ regions (or regions with two different slopes) in the descending part of the first coordination shell These signatures of body-centered phase (typically the presence of the ‘kinks’) are observed from the RDF profiles corresponding to 〈100〉 shock loading direction for piston velocities of 1.8 to 2.0 km/s. XRD analysis of ab − initio MD simulation results (shown in Fig. 5(b)) demonstrate a rigorous proof of shock-induced structural phase transition from FCC to BCT lattice structure (characterized by splitting of the peak at (200) into (002) and (200)) at piston velocities 1.5 km/s and above till 2.5 km/s for shock compressed Cu in the 〈100〉 direction. Laser ablated shock compression experiments with the facilities for in-situ real-time XRD diffraction analysis, can validate this numerical study of the shock-induced phase transformation in Cu made in this article
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