Structural phase stability in lithium to ultrahigh pressures
- 15 February 1989
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 39 (5), 3010-3014
- https://doi.org/10.1103/physrevb.39.3010
Abstract
The relative phase stabilities of the fcc, bcc, and hcp structures for Li are studied up to a compression of 100 by the linear muffin-tin-orbitals method. We make the first theoretical study of phase stability for Li that includes the hcp phase above 350 kbar and find a new high-pressure hcp phase to be stable between 5.4 and 26 Mbar. This phase results from a 2s-to-2p electronic transition that induces a series of phase transitions (fcc→hcp→bcc) in the ultrahigh-pressure range of 5.4 Mbar. Above 26 Mbar, the relatively open bcc structure remains the most stable phase up to the highest pressures that were examined (1000 Mbar). At low pressures, the two close-packed structures (fcc and hcp) are found to be favored over the bcc structure, which contradicts a recent calculation showing bcc stability at zero pressure.Keywords
This publication has 17 references indexed in Scilit:
- Electronic structure of matter at high compression: Isostructural transitions and approach of the Fermi-gas limitPhysical Review B, 1988
- Self‐Consistent MAPW Calculation with a Warped Muffin‐Tin Potential. II. The Electronic Structure of Li and Its Pressure DependencePhysica Status Solidi (b), 1987
- Band-reordering effects in the ultra-high-pressure equation of state of lithiumJournal of Physics F: Metal Physics, 1985
- Equation of state and properties of lithiumPhysical Review B, 1985
- Crystal structure from one-electron theoryPhysical Review B, 1985
- Experimental equations of state for cesium and lithium metals to 20 kbar and the high-pressure behavior of the alkali metalsPhysical Review B, 1985
- The LMTO MethodPublished by Springer Nature ,1984
- Linear methods in band theoryPhysical Review B, 1975
- Self-Consistent Equations Including Exchange and Correlation EffectsPhysical Review B, 1965
- Über eine Approximation des Hartree-Fockschen Potentials Durch eine Universelle PotentialfunktionActa Physica Academiae Scientiarum Hungaricae, 1954