A review on mechanical and material characterisation through molecular dynamics using large-scale atomic/molecular massively parallel simulator (LAMMPS)

Abstract

Molecular dynamics (MD) simulation continues to be one of the most advanced tools in a wide range of fields and applications. The motion of atoms or molecules at various temperatures and pressures was analysed and visualised using the MD simulation through large-scale atomic/molecular massively parallel simulator (LAMMPS). This research focuses on a basic introduction to MD, as well as their determination and MD methods. LAMMPS works with a variety of external packages to determine the position of atoms and molecules over time. As the simulation has various procedures such as algorithm to step processing and results, the developers of MD are constantly pushing for the reduction of pre-steps. This classifies the performance competence that should be approached for increased portability of performance on a programmatic level, a key to implementing the solution for various problems that would come from inventors and possibly new research in programming languages.

Molecular dynamics investigation on the interfacial thermal resistance between annealed pyrolytic graphite and copper

“…Since the scale of molecular dynamics simulation is of micro–nano size, the model size is usually in the range of 1–10 nm. 26 Accordingly, in this simulation, the thickness of the Cu side is much smaller than the thickness of the Cu material in the macroscopic experiment. Therefore, it is necessary to explore the influence of the Cu layer thickness on the interfacial thermal resistance.…”

Study on the influence of temperature and strain rate on the tensile behavior of Ti–5Mo–5Cu alloy biomaterial alloy: a molecular dynamics simulation

“…This is because these factors have an effect on shearing behavior, which in turn allows us to examine the tensile behavior of biomaterial alloys. Additionally, utilizing the OVITO software program to estimate the impact of temperature and strain rate on the diffusion properties, which aids in computing the material behavior during tensile deformation, the production of point defects such as vacancies has been studied [20,21].…”

Machine-Learned Potential Energy Surfaces for Free Sodium Clusters with Density Functional Accuracy: Applications to Melting

“…Molecular dynamics (MD) has emerged as a powerful tool for investigating a wide variety of problems across different disciplines including biology, chemistry, physics, material science and engineering [1][2][3][4][5][6]. MD has gained popularity due to its conceptual simplicity and the availability of highly mature and developed codes [7][8][9].…”