Density Functional Formalism as a Description of the Elastic Behavior of a Hard-Sphere Crystal

• Autorzy: Pieprzyk Sławomir , Brańka Arkadiusz C. , Heyes David M.

Identyfikatory

DOI

:10.12921/cmst.2023.0000027

• Języki publikacji: EN

Abstrakty

EN

The density functional method of Jaric and Mohanty [Phys. Rev. B ´ 37, 4441 (1988)] for calculating the elastic moduli of crystalline solids is considered here from the perspective of some new findings. The very slow convergence of the reciprocal-lattice vector summations and presence of the three body term in the method’s computational scheme identified in [J. Chem. Phys. 118, 6594 (2003)] is confirmed and discussed. The sensitivity of the results to the scheme parameters, such as the width of the Gaussian density profiles and the Percus-Yevick approximation used for the direct correlation function is explored. The calculations are for a hard-sphere crystal but most conclusions can be applicable to model crystalline solids in general.

Słowa kluczowe

EN

density functional theory; elastic moduli tensor; hard spheres

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2023
• Tom: Vol. 29, No. 1-4
• Strony: 57--64
• Opis fizyczny: Bibliogr. 36 poz., rys.

Twórcy

autor

Pieprzyk Sławomir

• Institute of Molecular Physics Polish Academy of Sciences M. Smoluchowskiego 17, 60-179 Poznań, Poland

autor

Brańka Arkadiusz C.

• Institute of Molecular Physics Polish Academy of Sciences M. Smoluchowskiego 17, 60-179 Poznań, Poland

autor

Heyes David M.

• Royal Holloway, University of London Department of Physics Egham, Surrey TW20 0EX, United Kingdom

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2024).