Many-atom interactions in the theory of higher order elastic moduli: A general theory |
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Authors: | I A Osipenko O V Kukin A Yu Gufan Yu M Gufan |
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Institution: | 1. Research Institute of Physics, Southern Federal University, pr. Stachki 194, Rostov-on-Don, 344090, Russia 2. Research Institute “Spetsvuzavtomatika,”, per. Gazetnyi 51, Rostov-on-Don, 344002, Russia
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Abstract: | The total potential energy of a crystal U({r ik }) as a function of the vectors r ik connecting centers of equilibrium positions of the ith and kth atoms is assumed to be represented as a sum of irreducible interaction energies in clusters containing pairs, triples, and quadruples of atoms located in sites of the crystal lattice A2: U({r ik }) ≡ Σ N=1 4 E N ({r ik }). The curly brackets denote the “entire set.” A complete set of invariants {I j ({r ik })} N , which determine the energy of each individual cluster as a function of the vectors connecting centers of equilibrium positions of atoms in the cluster E N ({r ik }) ≡ E N ({I j ({r ik })} N ), is obtained from symmetry considerations. The vectors r ik are represented in the form of an expansion in the basis of the Bravais lattice. This makes it possible to represent the invariants {I j ({r ik })} N in the form of polynomials of integers multiplied by τ 2 m . Here, τ2 is one-half of the edge of the unit cell in the A2 structure and m is a constant determined by the model of interaction energy in pairs, triples, and quadruples of atoms. The model interaction potential between atoms in the form of a sum of the Lennard-Jones interaction potential and similarly constructed interaction potentials of triples and quadruples of atoms is considered as an example. Within this model, analytical expressions for second-order and third-order elastic moduli of crystals with the A2 structure are obtained. |
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