Sefa Kazanc

The calculation of some thermoelastic properties and pressure–temperature (P–T) diagrams of Rh and Sr using molecular dynamics simulation

In this study, molecular dynamics simulations are carried out using a modified many-body Morse potential function in the framework of the embedded-atom method (EAM). Pressure–temperature (P–T) diagrams are determined for Rh and Sr. For the metals the bulk moduli are calculated from the pressure versus volume curves, and specific heats are calculated from the enthalpy versus temperature curves. The temperature and pressure dependence of the elastic constants and bulk moduli are also calculated for Rh and Sr. The obtained results are in good agreement with the available experimental data.

The effect of pressure on the elastic constants of Cu, Ag and Au: a molecular dynamics study

This paper describes the effect of pressure on some the mechanical properties of transition metals Cu, Ag, and Au, such as elastic constants and bulk modulus. Using molecular dynamics (MD) simulation, the present study was carried out using the modified many-body Morse potential function expression in the framework of the Embedded Atom Method (EAM). The effect of pressure on equilibrium volume, elastic constants, and bulk modulus were determined, and found to be in agreement with other theoretical calculations and experimental data.

A molecular dynamics study on iridium

In this study, molecular dynamics simulations are performed by using a modified form of Morse potential function in the framework of the Embedded Atom Method (EAM). Temperature-and pressure-dependent behaviours of bulk modulus, second-order elastic constants (SOEC), and the linear-thermal expansion coefficient is calculated and compared with the available experimental data. The melting temperature is estimated from 3 different plots. The obtained results are in agreement with the available experimental findings for iridium.