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Showing 1 to 12 of 150 entries
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Novel lithium-nitrogen compounds at ambient and high pressures.

Scientific reports

Shen Y, Oganov AR, Qian G, Zhang J, Dong H, Zhu Q, Zhou Z.
PMID: 26374272
Sci Rep. 2015 Sep 16;5:14204. doi: 10.1038/srep14204.

Using ab initio evolutionary simulations, we predict the existence of five novel stable Li-N compounds at pressures from 0 to 100 GPa (Li13N, Li5N, Li3N2, LiN2, and LiN5). Structures of these compounds contain isolated N atoms, N2 dimers, polyacetylene-like...

Effects of carbon vacancies on the structures, mechanical properties, and chemical bonding of zirconium carbides: a first-principles study.

Physical chemistry chemical physics : PCCP

Xie C, Oganov AR, Li D, Debela TT, Liu N, Dong D, Zeng Q.
PMID: 27088139
Phys Chem Chem Phys. 2016 Apr 28;18(17):12299-306. doi: 10.1039/c5cp07724a.

Interstitial carbides are able to maintain structural stability even with a high concentration of carbon vacancies. This feature provides them with tunable properties through the design of carbon vacancies, and thus making it important to reveal how carbon vacancies...

Pressure-induced stabilization and insulator-superconductor transition of BH.

Physical review letters

Hu CH, Oganov AR, Zhu Q, Qian GR, Frapper G, Lyakhov AO, Zhou HY.
PMID: 23679618
Phys Rev Lett. 2013 Apr 19;110(16):165504. doi: 10.1103/PhysRevLett.110.165504. Epub 2013 Apr 19.

Diborane (B(2)H(6)), a high energy density material, was believed to be stable in a wide P, T interval. A systematic investigation of the B-H system using the ab initio variable-composition evolutionary simulations shows that boron monohydride (BH) is thermodynamically...

Formation of As-As Interlayer Bonding in the collapsed tetragonal phase of NaFe2As2 under pressure.

Scientific reports

Stavrou E, Chen XJ, Oganov AR, Wang AF, Yan YJ, Luo XG, Chen XH, Goncharov AF.
PMID: 26014105
Sci Rep. 2015 May 27;5:9868. doi: 10.1038/srep09868.

NaFe2As2 is investigated experimentally using powder x-ray diffraction and Raman spectroscopy at pressures up to 23 GPa at room temperature and using ab-initio calculations. The results reveal a pressure-induced structural modification at 4 GPa from the starting tetragonal to...

Backbone NxH compounds at high pressures.

The Journal of chemical physics

Goncharov AF, Holtgrewe N, Qian G, Hu C, Oganov AR, Somayazulu M, Stavrou E, Pickard CJ, Berlie A, Yen F, Mahmood M, Lobanov SS, Konôpková Z, Prakapenka VB.
PMID: 26049497
J Chem Phys. 2015 Jun 07;142(21):214308. doi: 10.1063/1.4922051.

Optical and synchrotron x-ray diffraction diamond anvil cell experiments have been combined with first-principles theoretical structure predictions to investigate mixtures of N2 and H2 up to 55 GPa. Our experiments show the formation of structurally complex van der Waals...

Novel superhard B-C-O phases predicted from first principles.

Physical chemistry chemical physics : PCCP

Wang S, Oganov AR, Qian G, Zhu Q, Dong H, Dong X, Davari Esfahani MM.
PMID: 26686242
Phys Chem Chem Phys. 2016 Jan 21;18(3):1859-63. doi: 10.1039/c5cp05367f. Epub 2015 Dec 21.

We explored the B-C-O system at pressures in the range 0-50 GPa by ab initio variable-composition evolutionary simulations in the hope of discovering new stable superhard materials. A new tetragonal thermodynamically stable phase B4CO4, space group I4[combining macron], and...

The phase diagram and hardness of carbon nitrides.

Scientific reports

Dong H, Oganov AR, Zhu Q, Qian GR.
PMID: 25943072
Sci Rep. 2015 May 06;5:9870. doi: 10.1038/srep09870.

Novel superhard materials, especially those with superior thermal and chemical stability, are needed to replace diamond. Carbon nitrides (C-N), which are likely to possess these characteristics and have even been expected to be harder than diamond, are excellent candidates....

Stable magnesium peroxide at high pressure.

Scientific reports

Lobanov SS, Zhu Q, Holtgrewe N, Prescher C, Prakapenka VB, Oganov AR, Goncharov AF.
PMID: 26323635
Sci Rep. 2015 Sep 01;5:13582. doi: 10.1038/srep13582.

Rocky planets are thought to comprise compounds of Mg and O as these are among the most abundant elements, but knowledge of their stable phases may be incomplete. MgO is known to be remarkably stable to very high pressure...

d-AO spherical aromaticity in Ce6O8.

Journal of computational chemistry

Yu X, Oganov AR, Popov IA, Boldyrev AI.
PMID: 26284694
J Comput Chem. 2016 Jan 05;37(1):103-9. doi: 10.1002/jcc.24049. Epub 2015 Aug 18.

After the first introduction of π aromaticity in chemistry to explain the bonding, structure, and reactivity of benzene and its derivatives, this concept was further applied to many other compounds featuring other types of aromaticity (i.e., σ, δ). Thus...

Phase stability, chemical bonding and mechanical properties of titanium nitrides: a first-principles study.

Physical chemistry chemical physics : PCCP

Yu S, Zeng Q, Oganov AR, Frapper G, Zhang L.
PMID: 25869225
Phys Chem Chem Phys. 2015 May 07;17(17):11763-9. doi: 10.1039/c5cp00156k.

We have performed first-principles evolutionary searches for stable Ti-N compounds and have found, in addition to the well-known rock-salt TiN, new ground states Ti3N2, Ti4N3, Ti6N5 at atmospheric pressure, and Ti2N and TiN2 at higher pressures. The latter nitrogen-rich...

Theoretical investigation of metastable Al2SiO5 polymorphs.

Acta crystallographica. Section A, Foundations of crystallography

Oganov AR, Price GD, Brodholt JP.
PMID: 11526304
Acta Crystallogr A. 2001 Sep;57:548-57. doi: 10.1107/s0108767301007644. Epub 2001 Sep 01.

Using theoretical simulations based on density functional theory within the generalized gradient approximation, a series of metastable phase transitions occurring in low-pressure Al2SiO5 polymorphs (andalusite and sillimanite) are predicted; similar results were obtained using semiclassical interatomic potentials within the...

Mechanisms of gravity-dependent changes in the bone tissue.

Journal of gravitational physiology : a journal of the International Society for Gravitational Physiology

Rodionova NV, Oganov VS, Polkovenko OV.
PMID: 15002533
J Gravit Physiol. 2002 Jul;9(1):P169-70.

The most typical changes for the bone under the space flight conditions and a long-term hypokinesia are the following: the decreasing in bone mass, the demineralization and a reducing of a mechanical strength. It can lead to osteopenia and...

Showing 1 to 12 of 150 entries