Elastic compliances and stiffnesses of the fcc Lennard-Jones solid

Quesnel, David J.; Rimai, D. S.; Demejo, L. P.

doi:10.1103/physrevb.48.6795

Cited by 54 publications

(41 citation statements)

References 19 publications

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“…In most of the solids, these relations are not fulfilled because the conditions are very restrictive and rely on the following assumptions [52,53]:…”

Section: Elastic Propertiesmentioning

confidence: 99%

Physical properties of thermoelectric zinc antimonide using first-principles calculations

et al. 2012

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Abstract:We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the thermoelectric properties of this already very promising thermoelectric material.Concerning the electronic properties, in addition to the band structure, we show that the Zn (Sb) crystallographically equivalent atoms are not exactly equivalent from the electronic point of view. Lattice dynamics, elastic and thermodynamic properties are found to be in good agreement with the experiments and they confirm the non equivalency of the zinc and antimony atoms from the vibrational point of view. The calculated elastic properties show a relatively weak anisotropy and the hardest direction is the y direction. We observe the presence of low energy modes involving both Zn and Sb atoms at about 5-6 meV, similarly to what has been found in Zn 4 Sb 3 and we suggest that the interactions of these modes with acoustic phonons could explain the relatively low thermal conductivity of ZnSb. Zinc vacancies are the most stable defects and this explains the intrinsic p-type conductivity of ZnSb.

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“…In most of the solids, these relations are not fulfilled because the conditions are very restrictive and rely on the following assumptions [52,53]:…”

Section: Elastic Propertiesmentioning

confidence: 99%

Physical properties of thermoelectric zinc antimonide using first-principles calculations

et al. 2012

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“…(10), δ c can be written as a product of two dimensionless parameters, (4 πγ σ 2 /60 k B T) 1/2 and 100 α/σ c. The first parameter can be evaluated as ≈0.38, again using the planar surface tension for the (111) crystal plane calculated by Davidchack and Laird at the triple point, 35 γ = 0.347 /σ 2 . For the second parameter, c is simply half the value of the Young's modulus E, which has been calculated for the LJ solid 38 at k B T = 0.5 as E ≈ 30 /σ 3 . A value for α is more difficult to estimate.…”

Section: B Nucleation With Lattice Mismatchmentioning

confidence: 99%

Computer simulation of epitaxial nucleation of a crystal on a crystalline surface

Mithen

Sear

2014

The Journal of Chemical Physics

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We present results of computer simulations of crystal nucleation on a crystalline surface, in the Lennard-Jones model. Motivated by the pioneering work of Turnbull and Vonnegut [Ind. Eng. Chem. 44, 1292 (1952)], we investigate the effects of a mismatch between the surface lattice constant and that of the bulk nucleating crystal. We find that the nucleation rate is maximum close to, but not exactly at, zero mismatch. The offset is due to the finite size of the nucleus. In agreement with a number of experiments, we find that even for large mismatches of 10% or more, the formation of the crystal can be epitaxial, meaning that the crystals that nucleate have a fixed orientation with respect to the surface lattice. However, nucleation is not always epitaxial, and loss of epitaxy does affect how the rate varies with mismatch. The surface lattice strongly influences the nucleation rate. We show that the epitaxy observed in our simulations can be predicted using calculations of the potential energy between the surface and the first layer of the nucleating crystal, in the spirit of simple approaches such as that of Hillier and Ward [Phys. Rev. B 54, 14037 (1996)

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“…For example, isothermal elastic constants of a LennardJones solid with fcc crystal structure was calculated by Quesnel, Rimai and DeMejo [2]. Miyazaki and Shiozaki [3] In this paper the (NPT)-and (NVT)-ensemble MD simulations are carried out under uniaxial and tensile stress using a partial ionic 2-body interatomic potential [5] for calculating stress-strain properties of rockforming minerals such as quartz, albite and muscovite.…”

Section: Introductionmentioning

confidence: 99%

Stress-Strain Response of Rock-Forming Minerals by Molecular Dynamics Simulation

Seo

Ichikawa

Kawamura

1999

Journal of the Society of Materials Science, Japan

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We show a series of molecular dynamics (MD) simulation to determine material propertie (i.e., the elastic moduli and the strength) of quartz, muscovite and albite under uniaxial compression an shearing. Note that these are major rock-forming minerals of granite, and are of anisotropic propertie Interatomic potentials are essentially important for the MD calculation, and we used a generalized potentia function [1]. MD basic cells imposed are composed of 900 atoms for quartz, 936 atoms for albite and 1,51 atoms for muscovite, respectively. Calculated results are agreeable compared with experimental dat

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Elastic compliances and stiffnesses of the fcc Lennard-Jones solid

Cited by 54 publications

References 19 publications

Physical properties of thermoelectric zinc antimonide using first-principles calculations

Physical properties of thermoelectric zinc antimonide using first-principles calculations

Computer simulation of epitaxial nucleation of a crystal on a crystalline surface

Stress-Strain Response of Rock-Forming Minerals by Molecular Dynamics Simulation

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