Strong anharmonicity in pristine graphene

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dc.creatorRabelo, Jose Nicodemos Teixeira
dc.creatorSilva, Ladir Cândido da
dc.date.accessioned2023-04-27T12:24:54Z
dc.date.available2023-04-27T12:24:54Z
dc.date.issued2018
dc.description.abstractThe thermodynamic coefficients of a free standing infinite graphene monolayer are calculated using the quasi-classical unsymmetrized self-consistent field method (USF). The basic nonlinear integral equations of this theory are solved numerically in the strong anharmonic approximation. The isothermal and adiabatic elastic bulk moduli, the isochoric and isobaric heat capacities, the thermal expansion, thermal pressure coefficient, and the macroscopic Gruneisen parameter are calculated in terms of the derivatives of a specifically chosen interatomic potential function for different values of stress and for temperatures ranging from below room temperature up to the point of loss of thermodynamic stability. The nearest-neighbor distances vary from1.4Åto1.8Åfor zero stress. Under stress, these distances decrease. At room temperature the molar heat capacities are ∼5.0Jmol−1K−1. The elasticitymoduli vary from15.0eVÅ-2 up to zero at the temperature of loss of stability and are increased by stress. The thermal expansion coefficient has a strong dependence on the temperature and is negative for temperatures lower than∼340K. For high temperatures it monotonically increases and decreases with stress. The macroscopic Gruneisen parameter has a strong nonlinear dependencewith temperature and is estimated in about 3.0 ¸ 3.7; at∼340Kits value decreases to∼1.0Kand for even lower temperature it shows a peak and deep structure similar to what has been earlier reported for fullereneC60.pt_BR
dc.identifier.citationRABELO, J. N. Teixeira; CÂNDIDO, Ladir. Strong anharmonicity in pristine graphene. Journal of Physics Communications, Bristol, v. 2, p. 095013, 2018. DOI: 10.1088/2399-6528/aadd76. Disponívle em: https://iopscience.iop.org/article/10.1088/2399-6528/aadd76. Acesso em: 26 abr. 2023.pt_BR
dc.identifier.doi10.1088/2399-6528/aadd76
dc.identifier.issn 2399-6528
dc.identifier.urihttp://repositorio.bc.ufg.br/handle/ri/22427
dc.language.isoengpt_BR
dc.publisher.countryGra-bretanhapt_BR
dc.publisher.departmentInstituto de Física - IF (RG)pt_BR
dc.rightsAcesso Abertopt_BR
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/4.0/*
dc.subjectAnharmonicitypt_BR
dc.subjectGraphenept_BR
dc.subjectThermodynamic propertiespt_BR
dc.subjectTwo-dimensional crystalpt_BR
dc.titleStrong anharmonicity in pristine graphenept_BR
dc.typeArtigopt_BR

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