منابع مشابه
First-principles calculations of the phase stability of TiO2
First-principles calculations of the phase stability of TiO2 Joseph Muscat, Varghese Swamy, and Nicholas M. Harrison CSIRO Minerals, Box 312, Clayton South, Victoria 3169, Australia CRCT, Ecole Polytechnique de Montreal, C.P. 6079, succursale Centre-Ville, Montreal, Quebec H3C 3A7, Canada CCLRC Daresbury Laboratory, Daresbury, Warrington, WA4 4AD, United Kingdom and Department of Chemistry, Imp...
متن کاملAqueous Stability of Alkali Superionic Conductors from First-Principles Calculations
Ceramic alkali superionic conductor solid electrolytes (SICEs) play a prominent role in the development of rechargeable alkali-ion batteries, ranging from replacement of organic electrolytes to being used as separators in aqueous batteries. The aqueous stability of SICEs is an important property in determining their applicability in various roles. In this work, we analyze the aqueous stability ...
متن کاملStructural stability of Ni–Mo compounds from first-principles calculations
The Ni–Mo alloy system is studied. In contrast to the existing Ni–Mo binary phase diagram that shows three stable compounds, b-Ni4Mo, c-Ni3Mo, and d-NiMo, it is determined that d-NiMo is meta-stable at very low temperatures. It is also discovered that two additional compounds, Ni2Mo and Ni8Mo are stable at 0K. 2004 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
متن کاملFirst Principles Calculations
Calculations of the linestrengths and transition frequencies of the forbidden pure rotational spectrum of Hz in the vibrationally excited v2 state are presented. These transitions occur in the far-infrared region, and their observation may be complicated by vi u2 difference transitions. Examples of these are also given. Forbidden rovibrational transition frequencies and linestrengths have also ...
متن کاملFate of hydrogen upon oxidation of zirconium alloys by water: Mechanistic insights from first principles calculations
Polyvinyl chloride (PVC) is one of the world’s most widely produced polymers and it is used in a wide range of areas such as building, transport, packaging, electrical/electronic and healthcare. Manufacturing of PVC products is dependent on several additives, e.g. plasticizers, heat stabilizers and flame retardants. To reduce the migration of additives in PVC products the incorporation of a nan...
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ژورنال
عنوان ژورنال: Acta Materialia
سال: 2017
ISSN: 1359-6454
DOI: 10.1016/j.actamat.2016.10.003