MD simulation

This work presents a molecular dynamics simulation (MDS) of CaSiO3 glass using Born–Mayer–Huggins potentials. The structural organization and structural phase transition under compression as well as network structure of CaSiO3 are clarified through analysis and visualization of molecular dynamics simulation data.

11p tamynhan9 02-12-2020 12 2   Download

In our study, we used molecular dynamics simulation (MD) to study diffusion mechanism in liquid MgO at a temperature of 3800K at a pressure ranging from 0 to 25 GPa. The calculated results and analysis of dynamical properties, spatially heterogeneous dynamics and diffusion mechanisms in MgO liquids will be reported in detail in this work.

10p tamynhan8 04-11-2020 13 3   Download

This paper presents the influence of temperature on microstructure and phase transition when heating 3000 nano-iron and bulk-iron particles at a temperature of 300 K, 500 K, 700 K, 900 K, 1100 K, 1300 K, 1500 K, 1700 K, 1900 K and 2100 K using the molecular dynamics (MD) simulation method.

7p tamynhan8 04-11-2020 19 2   Download

This paper studies the structure of the Mullite system (3Al2O3.2SiO2) by Molecular Dynamics simulation (MDs) using the Born–Mayer–Huggins pair interaction and periodic boundary conditions. The simulation was performed with model of 5250 atoms at different pressure and at 3500 K temperature.

7p tamynhan6 14-09-2020 15 2   Download

In this work, we use molecular dynamic (MD) simulation to study the structure transition and crystallization of amorphous silica (SiO2) under compression. The structural evolution of amorphous SiO2 is explained through radial distribution function, coordination number distribution, bond angle distribution and visualization.

10p tamynhan6 14-09-2020 12 2   Download

In this paper a molecular dynamics simulation of nano-metric cutting of copper with a diamond tool is presented. MD simulations require the determination of the interaction of the involved atoms through a function of potential for the materials involved in the analysis and the accurate topography of the studied area, leading to high demand of computational time.

12p tohitohi 19-05-2020 26 1   Download

The dynamic properties of iron liquid (Fe) are studied by molecular dynamics (MD) simulation. We trace the evolution of local density fluctuations (LDFs) in Fe liquid over the simulation time and in the 300-2300 K temperature range. The result simulation reveals that atomic diffusion is realized through the LDFs and the high localization LDFs at low temperature in the iron liquid is the cause of the anomalous dynamics slowdown. We find that the diffusion depends on both rate of LDFs and the averaged square displacement of particles Fe as one LDF occurs.

6p blackwidow123 15-06-2018 28 3   Download