Local-spin-density-approximation molecular-dynamics simulations of dense deuterium -: art. no. 015301
Local-spin-density-approximation molecular-dynamics simulations of dense deuterium -: art. no. 015301
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DOI：
10.1103/physreve.63.015301
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发表时间：
2001-01-01
影响因子：
2.4
通讯作者：
Clérouin, J
中科院分区：
文献类型：
--
作者：
Bagnier, S;Blottiau, P;Clérouin, J
本文用局域自旋密度近似分子动力学方法模拟了离解区的两个等轴线的分子相，分别为V=6 cm(3)/mole，Rho=0.670 g/cm(3)和V=4 cm(3)/mole，Rho=1 g/cm(3)。结果表明，从局域自旋密度近似泛函很好地描述的分子区到恢复了以前的局域密度近似结果的离解区的转变具有负曲率DeltaP/DeltaT
Local-spin-density-approximation molecular-dynamics simulations of deuterium in the dissociating regime are presented, with a particular emphasis on the molecular phase of two isochores corresponding for deuterium to V = 6 cm(3)/mole, rho = 0.670 g/cm(3) and V = 4 cm(3)/mole, rho = 1 g/cm(3). It is shown that the transition from the molecular regime, well described by the local-spin-density-approximation functional, to the dissociated regime where previous local-density-approximation results are recovered, comes with a negative curvature deltaP/deltaT