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High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations.

ABSTRACT: We recently developed the electron force field (eFF) method for practical nonadiabatic electron dynamics simulations of materials under extreme conditions and showed that it gave an excellent description of the shock thermodynamics of hydrogen from molecules to atoms to plasma, as well as the electron dynamics of the Auger decay in diamondoids following core electron ionization. Here we apply eFF to the shock thermodynamics of lithium metal, where we find two distinct consecutive phase changes that manifest themselves as a kink in the shock Hugoniot, previously observed experimentally, but not explained. Analyzing the atomic distribution functions, we establish that the first phase transition corresponds to (i) an fcc-to-cI16 phase transition that was observed previously in diamond anvil cell experiments at low temperature and (ii) a second phase transition that corresponds to the formation of a new amorphous phase (amor) of lithium that is distinct from normal molten lithium. The amorphous phase has enhanced valence electron-nucleus interactions due to localization of electrons into interstitial locations, along with a random connectivity distribution function. This indicates that eFF can characterize and compute the relative stability of states of matter under extreme conditions (e.g., warm dense matter).

SUBMITTER: Kim H

PROVIDER: S-EPMC3174647 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature

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High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations.

Kim Hyungjun H Su Julius T JT Goddard William A WA

Proceedings of the National Academy of Sciences of the United States of America 20110825 37

We recently developed the electron force field (eFF) method for practical nonadiabatic electron dynamics simulations of materials under extreme conditions and showed that it gave an excellent description of the shock thermodynamics of hydrogen from molecules to atoms to plasma, as well as the electron dynamics of the Auger decay in diamondoids following core electron ionization. Here we apply eFF to the shock thermodynamics of lithium metal, where we find two distinct consecutive phase changes t ...[more]

PMID: 21873210

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Dataset Information

High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations.

Publications

High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations.

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