{ital Ab initio} thermoelasticity of magnesium
- Los Alamos National Laboratory, Applied Theoretical and Computational Physics, Los Alamos, New Mexico 87545 (United States)
- Lawrence Livermore National Laboratory, University of California, Livermore, California 94551 (United States)
The elastic moduli of magnesium (Mg) have been evaluated as functions of pressure and temperature through the use of fluctuation formulas and Monte Carlo simulation. The simulations employ {ital ab initio} interatomic potentials for Mg derived from generalized pseudopotential theory and used previously to predict the temperature-pressure phase diagram of this metal to 60 GPa [Phys. Rev. B {bold 51}, 5609 (1995)]. Comparison with experimental data at ambient pressure and low temperature shows that the calculated elastic constants agree with the measured values to within about 10{percent}. The temperature and pressure derivatives of the moduli are likewise closely reproduced. Theoretical results are also given for high pressures (to 40 GPa) and high temperatures (to 1500 K) in the relevant hcp and bcc crystal structures. No elastic anomalies are seen on approaching the predicted hcp-bcc phase transition. Implications for the detection of this transition in shock experiments are discussed. {copyright} {ital 1999} {ital The American Physical Society}
- OSTI ID:
- 304252
- Journal Information:
- Physical Review, B: Condensed Matter, Journal Name: Physical Review, B: Condensed Matter Journal Issue: 5 Vol. 59; ISSN PRBMDO; ISSN 0163-1829
- Country of Publication:
- United States
- Language:
- English
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