CSEDI: Theoretical and Experimental Studies of Some Materials Fundamental to the Deep Mantle

CSEDI：深部地幔基础材料的理论与实验研究

• 批准号: 0112532
• 负责人: Thomas Duffy
• 金额: $ 13.14万
• 依托单位: Princeton University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2001
• 资助国家: 美国
• 起止时间: 2001-09-01 至 2004-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0112532&HistoricalAwards=false
• 关键词: CSEDI; Theoretical; Experimental; Studies; Some

Duffy 0112532 The investigators will develop new theoretical techniques and conduct new high pressure and temperature experiments to examine the melting curves, crystal structures, and high-temperature equations of state (EOS) of the following materials: MgO, SiO2, MgSiO3, and Au. They will accomplish this by developing a major extension of the density functional theory - molecular dynamics (DFT-MD) method and applying it to minerals of the Earth's deep mantle. The approach is to develop empirical "optimal" potentials from the results of a DFT-MD simulation. This optimal potential can then be used in further calculations involving much larger systems and longer run durations. From this, the investigators can determine crystal structures, melting curves, liquid viscosities, compressibilities, elastic constants and other thermoelastic properties directly at lower mantle P-T conditions. They will also carry out detailed comparison of their simulation results with laser-heated synchrotron experiments on MgO, SiO2, and Au to assess the reliability of the OP method. In particular, they will focus on measurements of melting curves of these materials at high pressure to provide a sensitive test of the optimal potential calculations.

达菲0112532研究人员将开发新的理论技术，并进行新的高压和温度实验，以检查以下材料的熔融曲线，晶体结构和高温状态方程：MGO，SIO2，MGSIO3和AU。 他们将通过开发密度功能理论的主要扩展 - 分子动力学（DFT -MD）方法来实现这一目标，并将其应用于地球深地幔的矿物质。 该方法是从DFT-MD模拟的结果中发展出经验性的“最佳”潜力。 然后可以在涉及更大系统和较长持续时间的进一步计算中使用该最佳电位。 由此，研究人员可以直接在较低地幔P-T条件下直接确定晶体结构，熔点，液体粘度，压缩性，弹性常数和其他热弹性性能。他们还将与MGO，SIO2和AU的激光加热同步加速器实验进行详细比较，以评估OP方法的可靠性。特别是，他们将重点介绍这些材料在高压下的熔融曲线的测量，以提供对最佳潜在计算的敏感测试。