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	Stability of numerous novel potassium chlorides at high pressure
	Zhang, Weiwei1,2,3; Oganov, Artem R.2,3,4,5,6; Zhu, Qiang2,3; Lobanov, Sergey S.7,8; Stavrou, Elissaios7,9; Goncharov, Alexander F.7,10,11
刊名	SCIENTIFIC REPORTS
	2016-05-23
卷号	6期号:无页码:1-6
DOI	10.1038/srep26265
文献子类	Article
英文摘要	K-Cl is a simple system displaying all four main types of bonding, as it contains (i) metallic potassium, (ii) elemental chlorine made of covalently bonded Cl-2 molecules held together by van der Waals forces, and (iii) an archetypal ionic compound KCl. The charge balance rule, assigning classical charges of "+1" to K and "-1" to Cl, predicts that no compounds other than KCl are possible. However, our quantum-mechanical variable-composition evolutionary simulations predict an extremely complex phase diagram, with new thermodynamically stable compounds K3Cl, K2Cl, K3Cl2, K4Cl3, K5Cl4, K3Cl5, KCl3 and KCl7. Of particular interest are 2D-metallic homologs Kn+1Cln, the presence of positively charged Cl atoms in KCl7, and the predicted stability of KCl3 already at nearly ambient pressures at zero Kelvin. We have synthesized cubic Pm (3) over barn -KCl3 at 40-70 GPa and trigonal P (3) over bar c1 -KCl3 at 20-40 GPa in a laser-heated diamond anvil cell (DAC) at temperature exceeding 2000 K from KCl and Cl-2. These phases were identified using in situ synchrotron X-ray diffraction and Raman spectroscopy. Upon unloading to 10 GPa, P (3) over bar c1 -KCl3 transforms to a yet unknown structure before final decomposition to KCl and Cl-2 at near-ambient conditions.
WOS关键词	CRYSTAL-STRUCTURE PREDICTION ; INDUCED PHASE-TRANSFORMATION ; STATE ; TRANSITION ; EQUATIONS ; HALIDES ; LITHIUM ; NACL ; KCL
WOS研究方向	Science & Technology - Other Topics
语种	英语
WOS记录号	WOS:000376233800001
资助机构	NSFC(11474355 ; NSFC(11474355 ; NSFC(11474355 ; NSFC(11474355 ; Chinese Universities Scientific Fund(2015LX002) ; Chinese Universities Scientific Fund(2015LX002) ; Chinese Universities Scientific Fund(2015LX002) ; Chinese Universities Scientific Fund(2015LX002) ; DaBeiNong Young Scholars Research Plan, the Government of Russian Federation(14.A12.31.0003) ; DaBeiNong Young Scholars Research Plan, the Government of Russian Federation(14.A12.31.0003) ; DaBeiNong Young Scholars Research Plan, the Government of Russian Federation(14.A12.31.0003) ; DaBeiNong Young Scholars Research Plan, the Government of Russian Federation(14.A12.31.0003) ; Foreign Talents Introduction and Academic Exchange Program(B08040) ; Foreign Talents Introduction and Academic Exchange Program(B08040) ; Foreign Talents Introduction and Academic Exchange Program(B08040) ; Foreign Talents Introduction and Academic Exchange Program(B08040) ; Army Research Office ; Army Research Office ; Army Research Office ; Army Research Office ; NSF-EAR ; NSF-EAR ; NSF-EAR ; NSF-EAR ; National Science Foundation-Earth Sciences(EAR-1128799) ; National Science Foundation-Earth Sciences(EAR-1128799) ; National Science Foundation-Earth Sciences(EAR-1128799) ; National Science Foundation-Earth Sciences(EAR-1128799) ; Department of Energy-Geosciences(DE-FG02-94ER14466) ; Department of Energy-Geosciences(DE-FG02-94ER14466) ; Department of Energy-Geosciences(DE-FG02-94ER14466) ; Department of Energy-Geosciences(DE-FG02-94ER14466) ; European Community's Seventh Framework Programme (FP7)(312284) ; European Community's Seventh Framework Programme (FP7)(312284) ; European Community's Seventh Framework Programme (FP7)(312284) ; European Community's Seventh Framework Programme (FP7)(312284) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences(DE-AC02-06CH11357) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences(DE-AC02-06CH11357) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences(DE-AC02-06CH11357) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences(DE-AC02-06CH11357) ; Ministry of Education and Science of Russian Federation(14. B25.31.0032) ; Ministry of Education and Science of Russian Federation(14. B25.31.0032) ; Ministry of Education and Science of Russian Federation(14. B25.31.0032) ; Ministry of Education and Science of Russian Federation(14. B25.31.0032) ; U.S. Department of Energy(DE-AC52-07NA27344) ; U.S. Department of Energy(DE-AC52-07NA27344) ; U.S. Department of Energy(DE-AC52-07NA27344) ; U.S. Department of Energy(DE-AC52-07NA27344) ; 21403297 ; 21403297 ; 21403297 ; 21403297 ; 61474142 ; 61474142 ; 61474142 ; 61474142 ; 21473211) ; 21473211) ; 21473211) ; 21473211) ; NSFC(11474355 ; NSFC(11474355 ; NSFC(11474355 ; NSFC(11474355 ; Chinese Universities Scientific Fund(2015LX002) ; Chinese Universities Scientific Fund(2015LX002) ; Chinese Universities Scientific Fund(2015LX002) ; Chinese Universities Scientific Fund(2015LX002) ; DaBeiNong Young Scholars Research Plan, the Government of Russian Federation(14.A12.31.0003) ; DaBeiNong Young Scholars Research Plan, the Government of Russian Federation(14.A12.31.0003) ; DaBeiNong Young Scholars Research Plan, the Government of Russian Federation(14.A12.31.0003) ; DaBeiNong Young Scholars Research Plan, the Government of Russian Federation(14.A12.31.0003) ; Foreign Talents Introduction and Academic Exchange Program(B08040) ; Foreign Talents Introduction and Academic Exchange Program(B08040) ; Foreign Talents Introduction and Academic Exchange Program(B08040) ; Foreign Talents Introduction and Academic Exchange Program(B08040) ; Army Research Office ; Army Research Office ; Army Research Office ; Army Research Office ; NSF-EAR ; NSF-EAR ; NSF-EAR ; NSF-EAR ; National Science Foundation-Earth Sciences(EAR-1128799) ; National Science Foundation-Earth Sciences(EAR-1128799) ; National Science Foundation-Earth Sciences(EAR-1128799) ; National Science Foundation-Earth Sciences(EAR-1128799) ; Department of Energy-Geosciences(DE-FG02-94ER14466) ; Department of Energy-Geosciences(DE-FG02-94ER14466) ; Department of Energy-Geosciences(DE-FG02-94ER14466) ; Department of Energy-Geosciences(DE-FG02-94ER14466) ; European Community's Seventh Framework Programme (FP7)(312284) ; European Community's Seventh Framework Programme (FP7)(312284) ; European Community's Seventh Framework Programme (FP7)(312284) ; European Community's Seventh Framework Programme (FP7)(312284) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences(DE-AC02-06CH11357) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences(DE-AC02-06CH11357) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences(DE-AC02-06CH11357) ; U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences(DE-AC02-06CH11357) ; Ministry of Education and Science of Russian Federation(14. B25.31.0032) ; Ministry of Education and Science of Russian Federation(14. B25.31.0032) ; Ministry of Education and Science of Russian Federation(14. B25.31.0032) ; Ministry of Education and Science of Russian Federation(14. B25.31.0032) ; U.S. Department of Energy(DE-AC52-07NA27344) ; U.S. Department of Energy(DE-AC52-07NA27344) ; U.S. Department of Energy(DE-AC52-07NA27344) ; U.S. Department of Energy(DE-AC52-07NA27344) ; 21403297 ; 21403297 ; 21403297 ; 21403297 ; 61474142 ; 61474142 ; 61474142 ; 61474142 ; 21473211) ; 21473211) ; 21473211) ; 21473211)
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/22410]
专题	合肥物质科学研究院_中科院固体物理研究所
作者单位	1.China Agr Univ, Dept Appl Phys, Beijing 100080, Peoples R China 2.SUNY Stony Brook, Dept Geosci, Ctr Mat Design, Stony Brook, NY 11794 USA 3.SUNY Stony Brook, Inst Adv Computat Sci, Stony Brook, NY 11794 USA 4.Skolkovo Innovat Ctr, Skolkovo Inst Sci & Technol, 3 Nobel St, Moscow 143026, Russia 5.Moscow Inst Phys & Technol, 9 Inst Skiy Lane, Dolgoprudnyi 141700, Moscow Region, Russia 6.Northwestern Polytech Univ, Xian 710072, Peoples R China 7.Carnegie Inst Sci, Geophys Lab, 5251 Broad Branch Rd, Washington, DC 20015 USA 8.SB RAS, VS Sobolev Inst Geol & Mineral, 3 Pr Ac Koptyga, Novosibirsk 630090, Russia 9.Lawrence Livermore Natl Lab, Phys & Life Sci Directorate, POB 808 L-350, Livermore, CA 94550 USA 10.Chinese Acad Sci, Key Lab Mat Phys, Inst Solid State Phys, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Weiwei,Oganov, Artem R.,Zhu, Qiang,et al. Stability of numerous novel potassium chlorides at high pressure[J]. SCIENTIFIC REPORTS,2016,6(无):1-6.
APA	Zhang, Weiwei,Oganov, Artem R.,Zhu, Qiang,Lobanov, Sergey S.,Stavrou, Elissaios,&Goncharov, Alexander F..(2016).Stability of numerous novel potassium chlorides at high pressure.SCIENTIFIC REPORTS,6(无),1-6.
MLA	Zhang, Weiwei,et al."Stability of numerous novel potassium chlorides at high pressure".SCIENTIFIC REPORTS 6.无(2016):1-6.

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