CLASSICAL MOLECULAR DYNAMICS SIMULATIONS OF CRYSTAL
LATTICES WITH TRUNCATED TAYLOR SERIES-BASED INTERATOMIC POTENTIALS
S. Kshirsagar, K.K. Mandadapu and P. Papadopoulos
Comp. Mat. Sci., pp. 127–134, (2016)
This article discusses a general method for constructing interatomic potentials
based on truncated Taylor series expansion. Specifically, it addresses the scope
of application of the method, and demonstrates its practical importance in
capturing anharmonicity for a Lennard-Jones solid. In particular, the
third-order terms in the truncated potential are shown to accurately approximate
the thermal conductivity of the standard interaction Lennard-Jones potential.
The paper also describes an efficient algorithm for locating the
equilibrium lattice site of an atom in a three-dimensional crystal lattice
displaced from its equilibrium position.
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