Complementary approaches to the ab initio calculation of melting properties
نویسندگان
چکیده
منابع مشابه
Complementary approaches to the ab initio calculation of melting properties
Several research groups have recently reported ab initio calculations of the melting properties of metals based on density functional theory, but there have been unexpectedly large disagreements between results obtained by different approaches. We analyze the relations between the two main approaches, based on calculation of the free energies of solid and liquid and on direct simulation of the ...
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ژورنال
عنوان ژورنال: The Journal of Chemical Physics
سال: 2002
ISSN: 0021-9606,1089-7690
DOI: 10.1063/1.1460865