Atomic dynamics in simple liquid metals and alloys

Abstract

The ab initio molecular dynamics (AIMD) methods have become a useful technique for studying a wide variety of condensed matter systems. This work employs the so-called orbital free AIMD approach which, by using the electron density as the basic variable, provides a method in which the computer time scales almost linearly with the system size; therefore, it allows us to perform simulations with large samples and for long runs. We have exploited these advantages to calculate the static and dynamic properties of some simple liquid metals and liquid binary alloys. Results are presented for Li and Al, as well as for several binary systems with rather different ordering tendencies, such as the LiNa, LiBa and KCs liquid alloys.