On the self-consistent statistical theory of vacancies |
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| Authors: | A.L.C. da Silva Ladir Cândido J.N. Teixeira Rabelo |
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| Affiliation: | 1. Faculty of Science and Technology, State Islamic University of Ar-Raniry, Banda Aceh 23111, Indonesia;2. Faculty of Mining and Petroleum Engineering, Institut Teknologi Bandung, Jalan Ganesa 10, Bandung 40132. Indonesia;3. Faculty of Agriculture, Tadulako University, Jalan Soekarno-Hatta Km 9, Palu 94118, Indonesia;4. Faculty of Mathematics and Natural Sciences, Universitas Padjadjaran, Jl. Raya Bandung-Sumedang KM. 21, Jatinangor 45363, Indonesia |
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| Abstract: | We report here a new method of describing the effect of the presence of vacancies on the structure, dynamics and thermodynamics of a crystal. The unsymmetrized self-consistent approximation is used to determine the potential energy in which the defective structure and the anharmonicity appear from the beginning. In order to stress the power of this method, we calculate the free energy of formation of a vacancy and the concentration of vacancy in a two-dimensional triangular Lennard-Jones crystal. A comparison with Monte Carlo simulation is given and a possible application to experimentally accessible systems is discussed. |
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