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

Kim, Hyungjun and Su, Julius T. and Goddard, William A., III (2011) High-temperature high-pressure phases of lithium from electron force field (eFF) quantum electron dynamics simulations. Proceedings of the National Academy of Sciences of the United States of America, 108 (37). pp. 15101-15105. ISSN 0027-8424. PMCID PMC3174647.

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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-cl16 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).

Item Type:Article
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URLURL TypeDescription CentralArticle
Kim, Hyungjun0000-0001-8261-9381
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2011 National Academy of Sciences. Contributed by William A. Goddard III, July 11, 2011 (sent for review November 3, 2010). Published online before print August 25, 2011. This work was supported by Defense Advanced Research Planning Agency–Office of Naval Research (PROM), the US Department of Energy (Predictive Science Academic Alliance Program), and WCU [through the National Research Foundation of Korea funded by the Ministry of Education, Science, and Technology (R31-2008-000-10055-0)]. Author contributions: H.K., J.T.S., and W.A.G. designed research; H.K. performed research; H.K., J.T.S., and W.A.G. analyzed data; and H.K., J.T.S., and W.A.G. wrote the paper.
Funding AgencyGrant Number
Defense Advanced Research Projects Agency (DARPA)UNSPECIFIED
Department of Energy (DOE)UNSPECIFIED
National Research Foundation of KoreaUNSPECIFIED
Ministry of Education, Science, and Technology (Korea)R31-2008-000-10055-0
Subject Keywords:wavepacket dynamics; interstitial electron model; symmetry breaking
Issue or Number:37
PubMed Central ID:PMC3174647
Record Number:CaltechAUTHORS:20110926-110847236
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:25434
Deposited By: Tony Diaz
Deposited On:27 Sep 2011 15:58
Last Modified:09 Mar 2020 13:18

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