Abstract
The elastic constants of a classical nearest-neighbor Lennard-Jones solid are evaluated with the use of molecular-dynamics calculations in order to make comparisons with similar quantities derived from Monte Carlo calculations. Following Parrinello and Rahman, we use both strain fluctuations in the ($p,H,N$) ensemble and uniaxial loading to obtain the adiabatic elastic compliances and hence the elastic constants. While there is broad agreement between the three methods, Monte Carlo evaluation seems to be the most efficient procedure. The relationship between the elastic constants of the fcc and hcp solids is also discussed.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
