Authors: Chockalingam, Karthikeyan; Wellford, L. Carter; Masri, Sami F.

Source: Journal of Computational and Theoretical Nanoscience, Volume 6, Number 10, October 2009 , pp. 2334-2343(10)

Publisher: American Scientific Publishers

Abstract:

Procedures are developed for use in multi-scale thermo-mechanical simulations, involving continuum and atomistic scales. In particular, algorithms are created for the determination of macroscopic thermo-mechanical constitutive parameters, including finite temperature and anharmonic effects. The developed algorithms are applicable in sequential, multi-scale simulations, in which macroscopic constitutive properties are defined by independent calculations at the atomistic scale. The thermo-mechanical constitutive parameters are computed from the natural frequencies of the atomistic system and the Helmholtz free energy. The finite temperature and anharmonic effects are included by considering the amplitude and temperature dependence of the natural frequencies. The developed incremental temperature algorithm utilizes a temperature amplitude constraint, associated with the kinetic energy of the simulated atomic lattice. The resulting constitutive parameters, specific heat and thermal expansion, are verified by comparison to experimental results.

Keywords: CONSTITUTIVE PARAMETERS; MULTI-SCALE PROBLEMS; THERMO-MECHANICAL SIMULATIONS; WEIGHTED RESIDUAL METHODS; MOLECULAR DYNAMICS

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2009.1289

Publication date: 2009-10-01

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• Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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