Accession Number:

AD1120903

Title:

First-Principles Calculation of Elastic Properties

Descriptive Note:

[Technical Report, Book Chapter]

Corporate Author:

NAVAL RESEARCH LAB WASHINGTON DC

Report Date:

1994-01-01

Pagination or Media Count:

16

Abstract:

Many first-principles calculations of the electronic structure and total energy of solids have been carried out since the development of high-speed computers Pickett,1985. In our group, these calculations have been used to determine equations of state of ionic materials Feldman et al., 1987, 1988 Mehl et al., 1988 and metals Sigalas et al., 1990, 1992 Papaconstantopoulos and Singh, 1990 Singh and Papaconstantopoulos,1990, the pressure at which structural phase transitions occur Feldman et al., 1988 Mehl et al., 1988, phonon frequencies Mehl and Pickett, 1989, and new structures Boyer et al., 1991. The calculations demonstrated the reliability of the technique for predicting ground-state properties of solids.

Descriptors:

Subject Categories:

  • Physical Chemistry
  • Quantum Theory and Relativity
  • Mechanics

Distribution Statement:

[A, Approved For Public Release]