Structural and thermal properties of calcium using an MEAM potential
A Moitra and SG Kim and MF Horstemeyer, CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 35, 262-268 (2011).
Structural and thermal properties of Ca are examined using a modified embedded-atom method (MEAM) interatomic potential. We developed an MEAM interatomic potential for calcium (Ca) using a first-principles method based on density functional theory (DFT). The material parameters, such as the cohesive energy, equilibrium atomic volume, and bulk modulus, are used to determine the MEAM potential parameters. The elastic constants and various point defect energies, such as monovacancy and interstitial defects, are also examined while developing the potential. Several structural properties of Ca, such as different surface formation energies, stacking fault energies, and thermal properties, such as coefficient of thermal expansion, specific heat and melting temperature, are investigated using the potential. We found that the present MEAM potential gives a good overall agreement with DFT calculations and experiments. (C) 2011 Elsevier Ltd. All rights reserved.
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