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1-7 OF 7 RESULTS FOR
USPEX code
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Journal Article
Evolutionary Crystal Structure Prediction as a Method for the Discovery of Minerals and Materials Available to Purchase
Publisher: Mineralogical Society of America
Published: 01 January 2010
Reviews in Mineralogy and Geochemistry (2010) 71 (1): 271–298.
... unconstrained. If in violation of these constraints, the candidate structure is discarded; otherwise, it is locally optimized (relaxed). Structure relaxations and energy calculations are done by external codes (currently, USPEX is interfaced with VASP ( Kresse and Furthmüller 1996 ), SIESTA ( Soler et al. 2002...
Journal Article
Phase Relations of Iron Carbides Fe 2 C, Fe 3 C, and Fe 7 C 3 at the Earth’s Core Pressures and Temperatures Available to Purchase
Journal: Russian Geology and Geophysics
Publisher: Novosibirsk State University
Published: 01 December 2020
Russ. Geol. Geophys. (2020) 61 (12): 1345–1353.
... method using the USPEX code ( Bazhanova et al., 2012 ). Presently, both phases are denoted as Fe 2 C- Pnma , and no structural comparison between them has been made. Hereinafter, the phase predicted using the AIRSS algorithm ( Weerasinghe et al., 2011 ) is called Fe 2 C- Pnma -I, and the phase predicted...
Journal Article
Ab initio study of the structure and stability of CaMg(CO 3 ) 2 at high pressure Available to Purchase
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 January 2017
American Mineralogist (2017) 102 (1): 210–215.
... be interfaced with various density functional theory codes, has been shown to successfully predict stable phases without experimental input ( Oganov and Glass 2006 ). USPEX compares the energies of structures that continuously evolve through operations of: (1) heredity—a combination of two parent structures; (2...
Journal Article
Crystal structure of CaRhO 3 polymorph: High-pressure intermediate phase between perovskite and post-perovskite Available to Purchase
Y. Shirako, H. Kojitani, A.R. Oganov, K. Fujino, H. Miura, D. Mori, Y. Inaguma, K. Yamaura, M. Akaogi
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 January 2012
American Mineralogist (2012) 97 (1): 159–163.
... evolutionary algorithm USPEX ( Oganov and Glass 2006 ; Glass et al. 2006 ) with the fingerprint niching technique ( Lyakhov et al. 2010 ). USPEX searches for the global minimum of free energy of the crystal with respect to its structural parameters. As no assumptions are made regarding the structure or its...
Includes: Supplemental Content
Journal Article
Phase transitions and equation of state of forsterite to 90 GPa from single-crystal X-ray diffraction and molecular modeling Available to Purchase
Gregory J. Finkelstein, Przemyslaw K. Dera, Sandro Jahn, Artem R. Oganov, Christopher M. Holl, Yue Meng, Thomas S. Duffy
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 January 2014
American Mineralogist (2014) 99 (1): 35–43.
... as constraints in a global structure optimization using the evolutionary algorithm USPEX ( Glass et al. 2006 ; Oganov and Glass 2006 ; Oganov et al. 2011 ; Lyakhov et al. 2013 ). This method searches for the global minimum of the relevant thermodynamic potential and has led to the discovery of new materials...
Includes: Supplemental Content
Journal Article
New high-pressure phases in MOOH (M = Al, Ga, In) Available to Purchase
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 01 December 2018
American Mineralogist (2018) 103 (12): 1906–1917.
... using the USPEX code in combination with VASP ( Kresse and Hafner 1994 ; Blöchl 1994 ; Kresse and Furthmuller 1996 ; Kresse and Joubert 1999 ; Oganov and Glass 2006 ; Oganov et al. 2011 ; Lyakhov et al. 2013 ). Additional structural searches are performed for GaOOH and InOOH at 175 GPa (1, 2, 4...
Journal Article
Volumes and spin states of FeH x : Implication for the density and temperature of the Earth’s core Available to Purchase
Journal: American Mineralogist
Publisher: Mineralogical Society of America
Published: 03 April 2023
American Mineralogist (2023) 108 (4): 667–674.
... hydrogen content in the inner and outer core and its implications for the Earth’s interior density and temperature. An evolutionary crystal structure prediction method (USPEX) ( Lyakhov et al. 2013 ; Oganov et al. 2011 ) was used to search for stable Fe-H binaries at 100–400 GPa. We found that P 6...