A molecular dynamics study on iridium

作者：Ferah Gulen; Colakoglu Kemal; Ciftci Yasemin Oztekin^*; Ozgen Soner; Kazanc Sefa

来源：Central European Journal of Physics, 2007, 5(2): 207-220.

DOI：10.2478/s11534-007-0011-z

• molecular dynamics simulation
• embedded atom method
• phase diagrams
• elastic constants

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.

• 出版日期2007-6