Modified embedded-atom method potential for cadmium
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Modified embedded-atom method potential for cadmium M. O. Zacate 1 # Springer Nature Switzerland AG 2019
Abstract The second nearest-neighbor modified embedded atom method (2NN MEAM) is a semiempirical simulation technique designed to calculate materials properties of metallic and covalent solids. It is a strong candidate for calculation of site occupation, defect association, and diffusion mechanisms in intermetallic compounds, which would provide a tool for interpreting experimental results and for predicting new, interesting measurements to perform. Potentials for 39 elements can be found in the literature, but cadmium, an important element for perturbed angular correlation spectroscopy (PAC), is absent. The purpose of this work was to develop a 2NN-MEAM potential for cadmium. Empirical parameters were determined through optimization of the potential’s ability to reproduce known physical properties of pure cadmium including cohesive energy, lattice parameters, elastic constants, structural enthalpy differences, surface enthalpy, vacancy formation energy, thermal expansion, and specific heat. Prospects for using this new potential with 2NN MEAM potentials for other elements to help interpret previous PAC studies of cadmium diffusion in intermetallic compounds will be discussed. Keywords Computer simulation . Semi-empirical model . Energy minimization . Molecular dynamics
1 Introduction Computer simulations based on empirical potentials are well-established methods for calculating elastic, defect, surface, and thermal properties of materials. They are not well-suited for calculating magnetic fields and electric field gradients, so they are not used broadly in
This article is part of the Topical Collection on Proceedings of the International Conference on Hyperfine Interactions and their Applications (HYPERFINE 2019), Goa, India, 10-15 February 2019 Edited by S. N. Mishra, P. L. Paulose and R. Palit
* M. O. Zacate [email protected]
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Department of Physics, Geology, and Engineering Technology, Northern Kentucky University, Highland Heights, KY 41099, USA
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Hyperfine Interactions
(2019) 240:100
investigations of hyperfine interactions. Still, such simulations can be useful to researchers in this field, because empirical simulations can be used to predict which combinations of hyperfine radiotracers and materials compositions show promise for producing interesting experimental results. For example, empirical simulations can predict site occupation, i.e., the crystal-lattice positions that hyperfine solute atoms will occupy in a compound, to learn if hyperfine tracers will be located in the lattice sites needed for an experiment, saving time and resources needed to perform experiments to learn the same information. Common applications of perturbed angular correlation spectroscopy (PAC) include detection of point defects and measuring atomic jump rates [1], and empirical simulations are particularly useful for calculating defect association enthalpies to predict which defects are likely to be a
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