Galli G, Martin R M, Car R, Parrinello M
Science. 1990 Dec 14;250(4987):1547-9. doi: 10.1126/science.250.4987.1547.
Melting of diamond at high pressure and the properties of liquid carbon at pressures greater than 1 megabar were investigated with a first-principles molecular dynamics technique. The results indicate an increase of the diamond melting temperature with pressure, which is opposite to the behavior of silicon and germanium. This is contrary to long-held assumptions, but agrees with recent experiments, and has important implications for geology and astrophysics. As is the case for the solid phase of carbon at low temperature, which changes greatly with pressure from graphite to diamond, the structural and bonding properties of liquid carbon vary strongly with pressure.
利用第一性原理分子动力学技术研究了金刚石在高压下的熔化以及压力大于1兆巴时液态碳的性质。结果表明,金刚石的熔化温度随压力升高,这与硅和锗的情况相反。这与长期以来的假设相悖,但与最近的实验结果一致,并且对地质学和天体物理学具有重要意义。正如低温下碳的固相情况,其结构随压力从石墨大幅转变为金刚石,液态碳的结构和键合性质也随压力强烈变化。