【摘 要】
:
Combining a thermodynamic integration and an ab initio path-integral molecular dynamics methods, we quantitatively studied the influence of nuclear quantum
【机 构】
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International Center for Quantum Materials, Peking University, Beijing 100871, P.R.China
【出 处】
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SFPUP 2014 International Workshop on Strong Field Physics an
论文部分内容阅读
Combining a thermodynamic integration and an ab initio path-integral molecular dynamics methods, we quantitatively studied the influence of nuclear quantum effects (NQEs)on the melting of dense lithium at 45~Gpa.We find that although the NQEs significantly change the free-energies of the competing solid and liquid phases, melting temperature ? is lowered by only ~1 0K, with values obtained using both classical and quantum nuclei in close proximity to a new experiment.Besides this, a substantial narrowing of the solid/liquid free-energy differences close to Tm was also observed, in alignment with a tendency that glassy states might form upon rapid cooling.This tendency was demonstrated by the dynamics of the crystallization process in the two-phase simulations, which helps to reconcile an important conflict between two recent experiments.
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