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Article . 2011 . Peer-reviewed
License: Elsevier TDM
Data sources: Crossref
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Structural and thermal properties of calcium using an MEAM potential

Authors: Amitava Moitra; Seong-Gon Kim; M.F. Horstemeyer;

Structural and thermal properties of calcium using an MEAM potential

Abstract

Abstract 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.

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
7
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Average
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