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대한화학회 제105회 학술발표회 및 총회 Prediction of a new amorphous lithium phase at high temperature and high pressure from non-adiabatic electron dynamics simulations

등록일
2010년 2월 18일 15시 33분 55초
접수번호
1145
발표코드
금27H8구 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
금 16시 : 25분
발표형식
구두발표
발표분야
물리화학 - 물리화학에서의 최근 연구
저자 및
공동저자
김형준
Center for Materials Simulation & Design, EEWS, KAIST, Korea
We recently developed an electron force field (eFF) method for practical non-adiabatic electron dynamics simulations of materials under extreme conditions, and showed that it gave an excellent description of the shock dynamics of hydrogen from molecules to atoms to plasma. Here we apply eFF to the shock dynamics of lithium metal, where we find two distinct consecutive phase changes which 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 an fcc-to-cI16 phase transition that was observed previously in isothermal compression experiments, and the second phase transition corresponds to the formation of an amorphous phase of lithium with a novel topology much smaller coordination than in molten lithium and a random connectivity distribution function. This indicates that eFF can elucidate the states of matter under extreme conditions (e.g. warm dense matter).

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