Combination method for the calculation of elastic constants

Zhiwei Cui, Yi Sun, Jun Li, Jianmin Qu

Research output: Contribution to journalArticlepeer-review

35 Scopus citations

Abstract

In this paper, a method combining the stress and strain fluctuation formula with the elastic bath method is proposed to calculate the elastic constants. Compared to the traditional method of standard fluctuation formula, the new method shows much better convergence. The significance is based on one of the benefits of elastic bath method, where the thermal strains of materials can be amplified or attenuated by appropriate choice of elastic constants of the bath. Results obtained with a nearest-neighbor Lennard-Jones fcc crystal indicate that the combination method is considerably more efficient than using its component technique separately.

Original languageEnglish
Article number214101
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume75
Issue number21
DOIs
StatePublished - 1 Jun 2007

Fingerprint

Dive into the research topics of 'Combination method for the calculation of elastic constants'. Together they form a unique fingerprint.

Cite this