Low compressible β-BP3N6

Manyali, George S; Sifuna, James

Home
→
Research Papers
→
SCHOOL OF SCIENCE
→
View Item

dc.contributor.author	Manyali, George S
dc.contributor.author	Sifuna, James
dc.date.accessioned	2020-01-20T12:19:46Z
dc.date.available	2020-01-20T12:19:46Z
dc.date.issued	2019-12-19
dc.identifier.citation	1A.O.LyakhovandA.R.Oganov,Phys.Rev.B84(9),092103(2011). 2X.Tang,J.Hao,andY.Li,Phys.Chem.Chem.Phys.17(41),27821–27825(2015). 3G. S. Manyali, Ab initio Study of Elastic and Structural Properties of Layered NitrideMaterials(UniversityoftheWitwatersrand,Johannesburg,2012). 4G.S.Manyali,R.Warmbier,A.Quandt,andJ.E.Lowther,Comput.Mater.Sci. 69,299–303(2013). 5G. S. Manyali, R. Warmbier, and A. Quandt, Comput. Mater. Sci. 79, 710–714 (2013). 6G. S. Manyali, R. Warmbier, and A. Quandt, Comput. Mater. Sci. 96, 140–145 (2015). 7S. Vogel, A. T. Buda, and W. Schnick, Angew. Chem. 57(40), 13202–13205 (2018). 8S.Vogeletal.,Angew.Chem.131,9158(2019). 9P.HohenbergandW.Kohn,Phys.Rev.136,B864(1964). 10W.KohnandL.J.Sham,Phys.Rev.140(4A),A1133(1965). 11J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 12P.Giannozzietal.,J.Phys.:Condens.Matter21(39),395502(2009). 13A.D.Corso,Comput.Mater.Sci.95,337–350(2014). 14H.J.MonkhorstandJ.D.Pack,Phys.Rev.B13,5188(1976). 15D.A.Corso,J.Phys.:Condens.Matter28(7),075401(2016). 16M. Palumbo and A. D. Corso, J. Phys.: Condens. Matter 29(39), 395401 (2017). 17F.D.Murnaghan,Proc.Natl.Acad.Sci.U.S.A.30,244(1944). 18M. Born and K. Huang, Dynamical Theory of Crystal (Clarendon Press, 1954). 19F.MouhatandF.X.Coudert,Phys.Rev.B90(22),224104(2014). 20P.Ravindran,L.Fast,P.A.Korzhavyi,B.Johansson,J.Wills,andO.Eriksson, J.Appl.Phys.84,4891–4904(1998). 21Y.Wen,L.Wang,H.Liu,andL.Song,Crystals7(2),39(2017). 22W.Voigt,LehrbuchderKristallphysik(Teubner,Leipzig,1928),p.962. 23A.Reuss,Z.Angew.Math.Mech.9,49–58(1929). 24R.Hill,Proc.Phys.Soc.,Sect.A65,349–354(1953). 25J. Haines, J. M. Leger, and G. Bocquillon, Annu. Rev. Mater. Res. 31(1), 1–23 (2001). 26S.F.Pugh,Philos.Mag.45,823–843(1954). 27H.Y.Chung,M.B.Weinberger,J.M.Yang,S.H.Tolbert,andR.B.Kaner,Appl. Phys.Lett.92,261904(2008). 28R.A.Andrievskiy,inProceedingoftheSeventeenthInternationalOffshoreand PolarEngineeringConference,2007. 29C.Doughty,S.M.Gorbatkin,T.Y.Tsui,G.M.Pharr,andD.L.Medlin,J.Vac. Sci.Technol.,A15,2623(1997). 30X.Q.Chen,H.Niu,D.Li,andY.Li,Intermetallics19,1275–1281(2011). 31D.H.ChungandW.R.Buessem,J.Appl.Phys.38,2010–2012(1967). 32S. I. Ranganathan and M. Ostoja-Starzewski, Phys. Rev. Lett. 101, 055504 (2008	en_US
dc.identifier.uri	http://erepository.kafuco.ac.ke/123456789/49
dc.description.abstract	Using first principles calculation,the structural and mechanical properties ofβ-BP3N6 ,which adopts an orthorhombic structure with space group Pna21(no.33),were determined at three different pressure values(0,20,and 42.4GPa).The nine independent elastic constants meet all necessary and sufficient conditions for mechanical stability criteria for an orthorhombic crystal.β-BP3N6 shows strong resistance to volume change and hence a potential low compressible material. The Vickers hardness of β-BP3N6 was found to range between 49 and 51 GPa for different external pressures imposed on the crystal. These high values of Vickers hardness imply that β-BP3N6 is a potential superhard material.	en_US
dc.language.iso	en	en_US
dc.publisher	AIP Advance	en_US
dc.relation.ispartofseries	125029 (2019);
dc.title	Low compressible β-BP3N6	en_US
dc.type	Preprint	en_US