Searching for Missing Xenon using First Principle Calculation

Research Project

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
Project Status	Completed (Fiscal Year 2014)
Budget Amount *help	¥5,200,000 (Direct Cost: ¥4,000,000、Indirect Cost: ¥1,200,000) Fiscal Year 2014: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000) Fiscal Year 2013: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000) Fiscal Year 2012: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
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 / 地球形成 / シリカ / 内核 / 惑星大気 / 高圧化学 / マントル / シリコン
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.