Wyniki wyszukiwania - BazTech

Ograniczanie wyników

1 Computational Methods in Science and Technology

1 2023

Powiadomienia systemowe

Sesja wygasła!

Znaleziono wyników: 1

Liczba wyników na stronie

Wyniki wyszukiwania

Wyszukiwano:
w słowach kluczowych: elastic moduli tensor

Sortuj według:

Ogranicz wyniki do:

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

Pieprzyk Sławomir, Brańka Arkadiusz C., Heyes David M.

Computational Methods in Science and Technology

2023

Vol. 29, No. 1-4

57--64

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.