Computer simulation of inorganic structures with first-principle interatomic potentials
نویسندگان
چکیده
منابع مشابه
Role of Interatomic Potentials in Simulation of Thermal Transport in Carbon Nanotubes
Interatomic potentials, which describe interactions between elements of nanosystems, are crucial in theoretical study of their physical properties. We focus on two well known empirical potentials, i.e. Tersoff's and Brenner's potentials, and compare their performance in calculation of thermal transport in carbon nanotubes. In this way, we study the temperature and diameter dependence of thermal...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 1993
ISSN: 0108-7673
DOI: 10.1107/s0108767378099845