Structure of liquid metals by ab initio molecular-dynamics simulations
JPhysCondesMatter_21_474212.pdf 2.26 MB
How the study of liquid metals has progressed in the past three decades is summarized briefly from a personal point of view. It is emphasized that, by ab initio molecular-dynamics ( MD) simulations, we can now obtain the electronic states as well as the structure of liquid metals at the same time and therefore we can understand the characteristic features of the microscopic atomic structure and bonding states in real space. As examples we show the results of our ab initio MD simulations for liquid phosphorus, liquid tellurium and liquid carbon at high pressures.
Journal of Physics: Condensed Matter
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