Molecular dynamics simulation of self-diffusion coefficients for liquid metals

Abstract

Molecular dynamics simulation of self-diffusion coefficients for liquid metals *Ju Yuan-Yuan(巨圆圆) a) , Zhang Qing-Ming(张庆明) a) † , Gong Zi-Zheng(龚自正) b) , and Ji Guang-Fu(姬广富) c) a) State

Temperature dependence of Self-diffusion coefficient (SDC) of liquid aluminum using Embedded Atom Method-Finnis-Sinclair (EAMFS) potential

“…The temperature dependence of D using the EAMFS potential as reported in Figure 3(a) shows that the selfdiffusion coefficient increases with increasing temperature. This agrees with the Arrhenius law (Ju et al, 2013). We can see how the experimental results…”

“…Therefore, the potential function plays key role in MD simulations. The potential energy (Ju et al, 2013) is defined as…”

“…It is also well known in the literature that the use of different potential functions gives slightly varying results for the self-diffusion coefficient, and the data for liquid metals are scarce and contains large errors (Merher, 2007;Ju et al, 2013). However, Ju et al, (2013), in their work, did a study of self-diffusion coefficients for liquid metals (Cu and Al) by using the embedded atom method (EAM) potential function. The results of self-diffusion coefficient for liquid copper and aluminum show inverse square relationship between the natural logarithm of self-diffusion coefficients and temperature and that diffusion coefficient increases with temperature.…”

“…According to Meyer (2010), SDCs are normally overestimated in the range of 10% -100% and also their temperature dependence deviates from the actual value without convection. It is also well known in the literature that the use of different potential functions gives slightly varying results for the self-diffusion coefficient, and the data for liquid metals are scarce and contains large errors (Merher, 2007;Ju et al, 2013). However, Ju et al, (2013), in their work, did a study of self-diffusion coefficients for liquid metals (Cu and Al) by using the embedded atom method (EAM) potential function.…”

Selecting reliable interatomic potentials for classical molecular dynamics simulations of glasses: The case of amorphous SiO2

“…The comparison between experimental and molecular dynamics derived scattering data is usually done at qualitative 23 level. However, it is more accurate to quantitatively evaluate the degree of agreement between the experimental and 24 calculated spectra.…”