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Recent ab initio phase diagram studies: Iridium
Los Alamos National Lab, NM 87545 USA.
Los Alamos National Lab, NM 87545 USA.
Los Alamos National Lab, NM 87545 USA.
University of Valencia, Spain.
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2017 (English)In: JOINT AIRAPT-25TH and EHPRG-53RD INTERNATIONAL CONFERENCE ON HIGH PRESSURE SCIENCE AND TECHNOLOGY, 2015, IOP PUBLISHING LTD , 2017, Vol. 950, article id UNSP 042021Conference paper, Published paper (Refereed)
Abstract [en]

The phase diagram of iridium is investigated using the Z methodology in conjunction with the VASP ab initio molecular dynamics package. The Z methodology is a novel technique for phase diagram studies which combines the direct Z method for the computation of melting curves and the inverse Z method for the calculation of solid-solid phase boundaries. We compare our results to the available experimental data on iridium. We offer explanation for the 14-layer hexagonal structure observed in experiments by Cerenius and Dubrovinsky.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2017. Vol. 950, article id UNSP 042021
Series
Journal of Physics Conference Series, ISSN 1742-6588
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-144288DOI: 10.1088/1742-6596/950/4/042021ISI: 000418562300048OAI: oai:DiVA.org:liu-144288DiVA, id: diva2:1173601
Conference
Joint 25th AIRAPT / 53rd EHPRG International Conference on High Pressure Science and Technology
Available from: 2018-01-12 Created: 2018-01-12 Last updated: 2018-01-31

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Simak, Sergey
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