A novel phase of beryllium fluoride at high pressure
Rakitin, Maksim S.; Oganov, Artem R.; Niu, Haiyang; Esfahani, M. Mandi Davari; Zhou, Xiang-Feng; Qian, Guang-Rui; Solozhenko, Vladimir L.;;
AbstractA previously unknown thermodynamically stable high-pressure phase of BeF2 has been predicted using the evolutionary algorithm USPEX. This phase occurs in the pressure range 18-27 GPa. Its structure has C2/c space group symmetry and contains 18 atoms in the primitive unit cell. Given the analogy between BeF2 and SiO2, silica phases have been investigated as well, but the new phase has not been observed to be thermodynamically stable for this system. However, it is found to be metastable and to have comparable energy to the known metastable phases of SiO2, suggesting a possibility of its synthesis.
description.department[rakitin, maksim s. ; oganov, artem r. ; esfahani, m. mandi davari ; zhou, xiang-feng ; qian, guang-rui] suny stony brook, dept geosci, stony brook, ny 11794 usa ; [oganov, artem r.] skolkovo innovat ctr, skolkovo inst sci & technol, moscow 143026, russia ; [oganov, artem r. ; niu, haiyang] moscow inst phys & technol, dolgoprudny city 141700, moscow region, russia ; [oganov, artem r.] northwestern polytech univ, sch mat sci, xian 710072, peoples r china ; [niu, haiyang] chinese acad sci, shenyang natl lab mat sci, inst met res, shenyang 110016, peoples r china ; [solozhenko, vladimir l.] univ paris 13, lspm cnrs, f-93430 villetaneuse, france
Funding OrganizationDARPA [W31P4Q1210008]; Government of Russian Federation [14.A12.31.0003]; Foreign Talents Introduction and Academic Exchange Program [B08040]
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WOS IDWOS:000362291300068
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Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
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Rakitin, Maksim S.,Oganov, Artem R.,Niu, Haiyang,et al. A novel phase of beryllium fluoride at high pressure[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(39):26283-26288.
APA Rakitin, Maksim S..,Oganov, Artem R..,Niu, Haiyang.,Esfahani, M. Mandi Davari.,Zhou, Xiang-Feng.,...& novel phase of beryllium fluoride at high pressure.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,17(39),26283-26288.
MLA Rakitin, Maksim S.,et al."A novel phase of beryllium fluoride at high pressure".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.39(2015):26283-26288.
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