中文摘要：

碳酸盐融化是重要活跃交代矿床代理人和有效运输代理人；他们在高温度和压力的热力学的性质因此具有为各种各样的 geochemical 应用的可观的兴趣。由于在相关实验的极端挑战，然而，甚至碳酸盐的密度的知识融化的电流是有限的。在这研究，我们提供 CaCO 的高质量的容量的数据 < 潜水艇 class= “ a-plus-plus ” > 从在高温度和压力的第一个原则的 3 -melt (多达 3,500 ? K 和 60 GPa ) 。这些数据的精确性与可得到的试验性的数据和在这研究建议的重新可伸缩的方法的可预测性的彻底的讨论通过全面比较被表明。基于模拟，状态的一个方程被建立了那对象分解和 CaCO 的团结边界那样的相关高度争论的问题批评<潜水艇class=“ a-plus-plus ”> 3 融化，哪个是的后者简短与融化曲线到高压力的最新导出的 ab initio 在这研究讨论了。

英文摘要：

Carbonate melts are important active metaso- matic agents and efficient transport agents; their thermo- dynamic properties at high temperatures and pressures are therefore of considerable interest for various geochemical applications. However, due to the extreme challenges in relevant experiments, current knowledge of even the density of carbonate melts is limited. In this study, we provide high quality volumetric data of CaCO3-melt from first principles at high temperatures and pressures （up to 3,500 K and 60 GPa）. The accuracy of these data is dem- onstrated through comprehensive comparison with avail- able experimental data and a thorough discussion of the predictability of the re-scaling method proposed in this study. Based on the simulations, an equation of state has been established that is critical to relevant highly disputed questions such as the decomposition and solidification boundaries of CaCO3 melts, the latter of which is briefly discussed in this study with a newly derived ab initio melting curve to high pressures.