Searching for Missing Xenon using First Principle Calculation

2014 Fiscal Year Final Research Report

• Project/Area Number: 24540523
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Petrology/Mineralogy/Science of ore deposit
• Research Institution: The Institute of Physical and Chemical Research
• Principal Investigator: IITAKA Toshiaki 独立行政法人理化学研究所, 戎崎計算宇宙物理研究室, 専任研究員 (60212700)
• Project Period (FY): 2012-04-01 – 2015-03-31
• Keywords: 希ガス / キセノン化学 / 地球惑星科学 / 籠状物質 / 結晶構造探索 / 高圧

Outline of Final Research Achievements

Rare gas　dependence of the energetic stability of the clathrate structure in rare gas -SiO2 system and the rare gas -H2O system has been evaluated in details. Spontaneous symmetry breaking of rare gas hydrate at cooling has been proposed. In addition, a new crystal structure candidate of Xe - halogen system under high pressure was discovered as a by-product. These achievements are now being prepared for publication. The structure and stability of the ice under the high pressure was studied as a preparatory study for the rare gas hydrates. Although it was not included in the research plan, evaluation of the solubility of rare gas into molten iron (outer core) is an important issue to be addressed for the final solution of the problem.

Free Research Field

計算物質科学、地球惑星物質科学