Hydrides At High Pressures; An Evaluation Of "Chemical Precompression" On The Way To Metallic Hydrogen
| dc.contributor.author | Gonzalez, Morelos | en_US |
| dc.date.accessioned | 2010-10-20T19:54:10Z | |
| dc.date.available | 2015-10-20T06:56:55Z | |
| dc.date.issued | 2010-10-20 | |
| dc.description.abstract | In this dissertation, we present a theoretical study of compounds rich in hydrogen, focusing on their crystal structure and potential metallization as pressure is applied. Chapter 1 is an introduction to metallic hydrogen; it reviews previous studies and suggests a new way of analyzing the geometric changes that ensue as pressure is applied. Chapter 2 describes the search for structures for SnH4 , using chemical intuition and random search algorithms. Chapter 3 deals with the general problem of segregation which arises as SnH4 , a thermodynamically metastable (positive heat of formation from Sn and 2H2 ) but kinetically persistent compound, is compressed. Chapter 3 is a complement to Chapter 2, as layered structures arise naturally in the low pressure regime, prompting us to explore the subject. Chapter 4 begins an ambitious project which strives to understand the electronic structure and properties of metallic hydrides of the form MH x , where M= Si, Sn and W, and x = 4, 6, 8, 10, 12. For n [GREATER THAN] 4, there exist van der Waals complexes at lower pressures, but show great variation in structure as they metallize at higher pressures. Chapter 5 explores the effect of impurities in the DOS, as swapping of atoms in structures of stoichiometry Liy[-]1 Bey H. The parent LiBe phase is stable at high pressures; here we attempt to lower the pressure for its metallization by H substitution | en_US |
| dc.identifier.other | bibid: 7061437 | |
| dc.identifier.uri | https://hdl.handle.net/1813/17632 | |
| dc.language.iso | en_US | en_US |
| dc.title | Hydrides At High Pressures; An Evaluation Of "Chemical Precompression" On The Way To Metallic Hydrogen | en_US |
| dc.type | dissertation or thesis | en_US |
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