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论文类型： 期刊论文

发表时间： 2011-11-01

发表刊物： JOURNAL OF RENEWABLE AND SUSTAINABLE ENERGY

收录刊物： Scopus、SCIE、EI

卷号： 3

期号： 6

ISSN号： 1941-7012

摘要： Mechanical, acoustic and thermal properties for three common hydrates structures sI, sII, and sH were investigated using first-principles methods. Elastic constants were estimated by fitting strain energy versus Lagrangian strain. Bulk modulus, shear modulus, Young's modulus and Poisson's ratio deduced from elastic constants are in reasonable agreement to experimental values. The longitude and transverse velocity compare reasonably with the experimental results with systematical overestimation. Using the quasi-harmonic approximation and Debye model, some thermal properties including heat capacity, linear thermal expansion, Gruneisen parameter, and Debye temperature for structure sI and sII were estimated and compared with available experiments. (C) 2011 American Institute of Physics. [doi:10.1063/1.3670410]