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第一性原理计算表明的金属氢量子流体。

A quantum fluid of metallic hydrogen suggested by first-principles calculations.

作者信息

Bonev Stanimir A, Schwegler Eric, Ogitsu Tadashi, Galli Giulia

机构信息

Lawrence Livermore National Laboratory, University of California, Livermore, California 94550, USA.

出版信息

Nature. 2004 Oct 7;431(7009):669-72. doi: 10.1038/nature02968.

Abstract

It is generally assumed that solid hydrogen will transform into a metallic alkali-like crystal at sufficiently high pressure. However, some theoretical models have also suggested that compressed hydrogen may form an unusual two-component (protons and electrons) metallic fluid at low temperature, or possibly even a zero-temperature liquid ground state. The existence of these new states of matter is conditional on the presence of a maximum in the melting temperature versus pressure curve (the 'melt line'). Previous measurements of the hydrogen melt line up to pressures of 44 GPa have led to controversial conclusions regarding the existence of this maximum. Here we report ab initio calculations that establish the melt line up to 200 GPa. We predict that subtle changes in the intermolecular interactions lead to a decline of the melt line above 90 GPa. The implication is that as solid molecular hydrogen is compressed, it transforms into a low-temperature quantum fluid before becoming a monatomic crystal. The emerging low-temperature phase diagram of hydrogen and its isotopes bears analogies with the familiar phases of 3He and 4He (the only known zero-temperature liquids), but the long-range Coulomb interactions and the large component mass ratio present in hydrogen would result in dramatically different properties.

摘要

一般认为,在足够高的压力下,固态氢会转变为类似金属碱的晶体。然而,一些理论模型也表明,压缩氢在低温下可能会形成一种不寻常的双组分(质子和电子)金属流体,甚至可能形成零温液态基态。这些新物质状态的存在取决于熔点与压力曲线(“熔线”)上是否存在最大值。此前对高达44吉帕压力下氢熔线的测量,对于该最大值的存在得出了有争议的结论。在此,我们报告了从头算计算结果,该计算确定了高达200吉帕的熔线。我们预测,分子间相互作用的细微变化会导致熔线在90吉帕以上下降。这意味着,随着固态分子氢被压缩,它会在变成单原子晶体之前转变为低温量子流体。氢及其同位素新出现的低温相图与熟悉的³He和⁴He相(仅有的已知零温液体)有相似之处,但氢中存在的长程库仑相互作用和大的组分质量比将导致截然不同的性质。

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