✦ LIBER ✦

First-principles investigation on the phase stability and chemical bonding of phase-change random alloys

✍ Scribed by Naihua Miao; Baisheng Sa; Jian Zhou; Zhimei Sun; Andreas Blomqvist; Rajeev Ahuja

Publisher: Elsevier Science
Year: 2010
Tongue: English
Weight: 735 KB
Volume: 150
Category: Article
ISSN: 0038-1098
DOI: 10.1016/j.ssc.2010.04.033

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✦ Synopsis

The phase stability and bond character of mInSb•nInTe (m = 1, n = 2 or 3) phase-change materials have been investigated by means of ab initio calculations. The results show that In 3 SbTe 2 (IST312) is a metastable phase and is less stable than In 4 Sb 1 Te 3 (IST413). IST312 will decompose into InSb and InTe as analyzed by formation energies. The chemical bonding in IST312 is rather inhomogeneous, i.e. strong and weak In-Sb or In-Te bonded pairs observed in IST312, which is similar to the available phase-change materials and may lead to its easy phase-change. While in IST413, the bond strengths of In-Sb or In-Te are identical. The present results will provide a fundamental understanding on the phase stability and chemical bonding of mInSb•nInTe (m = 1, n = 2 or 3) alloys and may be applied to develop new InSbTe based phase-change materials.

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