Mechanical and Thermodynamic Properties for Cubic BC<sub>3</sub> under High Pressure

CHANG Shaomei

doi:10.11858/gywlxb.20170640

Volume 32 Issue 2

Jan 2018

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Abstract

References

Chinese Journal of High Pressure Physics > 2018 > 32(2): 021101.

CHANG Shaomei. Mechanical and Thermodynamic Properties for Cubic BC3 under High Pressure[J]. Chinese Journal of High Pressure Physics, 2018, 32(2): 021101. doi: 10.11858/gywlxb.20170640

Citation:

CHANG Shaomei. Mechanical and Thermodynamic Properties for Cubic BC₃ under High Pressure[J]. Chinese Journal of High Pressure Physics, 2018, 32(2): 021101. doi: 10.11858/gywlxb.20170640

CHANG Shaomei. Mechanical and Thermodynamic Properties for Cubic BC3 under High Pressure[J]. Chinese Journal of High Pressure Physics, 2018, 32(2): 021101. doi: 10.11858/gywlxb.20170640

Citation:

CHANG Shaomei. Mechanical and Thermodynamic Properties for Cubic BC₃ under High Pressure[J]. Chinese Journal of High Pressure Physics, 2018, 32(2): 021101. doi: 10.11858/gywlxb.20170640

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Mechanical and Thermodynamic Properties for Cubic BC₃ under High Pressure

doi: 10.11858/gywlxb.20170640

CHANG Shaomei

College of Physics and Optoelectronic Technology, Baoji University of Arts and Sciences, Baoji 721016, China

Received Date: 14 Sep 2017
Rev Recd Date: 20 Sep 2017

Abstract

Abstract

The lattice constant and mechanical properties of cubic BC₃ under ambient and high pressure, including the elastic constants, the elastic modulus, and the mechanical anisotropy, were investigated using the first principle method in the framework of the density functional theory.The thermodynamic properties under high temperature and high pressure were calculated in terms of the quasi-harmonic Debye model.The results obtained show that the cubic BC₃ possesses a large elastic modulus and a high degree of anisotropy under ambient pressure.Under high pressure, the lattice constant, elastic constants, and elastic modulus of cubic BC₃ increase significantly.The results obtained from the thermodynamic calculations suggest that the cubic BC₃ has a large Debye temperature, and the molar heat capacity at constant volume and pressure exhibits obvious variation under high temperature and high pressure.Meanwhile, The Debye temperature of cubic BC₃ increases with the increase of pressure, but decreases with the increase of temperature.
- first principle,
- cubic BC₃,
- high pressure,
- mechanical properties,
- thermodynamic properties

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References(33)

References

[1]	HAINES J, LÉGER J M, BOCQUILLON G.Synthesis and design of superhard materials[J]. Annual Review of Materials Research, 2001, 31(1):1-23. doi: 10.1146/annurev.matsci.31.1.1
[2]	TIAN Y, XU B, ZHAO Z.Microscopic theory of hardness and design of novel superhard crystals[J]. International Journal of Refractory Metals and Hard Materials, 2012, 33:93-106. doi: 10.1016/j.ijrmhm.2012.02.021
[3]	NOVIKOV N V.Synthesis of superhard materials[J]. Journal of Materials Processing Technology, 2005, 161(1):169-172. https://www.sciencedirect.com/science/article/pii/S0924013604009094
[4]	SOLOZHENKO V L, GREGORYANZ E.Synthesis of superhard materials[J]. Materials Today, 2005, 8(11):44-51. doi: 10.1016/S1369-7021(05)71159-7
[5]	NOVIKOV N V, DUB S N.Fracture toughness of diamond single crystals[J]. Journal of Hard Materials, 1991, 2(1):3-11. https://www.researchgate.net/publication/284697397_Fracture_toughness_of_diamond_single_crystals
[6]	SOLOZHENKO V L, DUB S N, NOVIKOV N V.Mechanical properties of cubic BC₂N, a new superhard phase[J]. Diamond and Related Materials, 2001, 10(12):2228-2231. doi: 10.1016/S0925-9635(01)00513-1
[7]	ZININ P V, MING L C, ISHⅡ H A, et al.Phase transition in BC_x system under high-pressure and high-temperature:synthesis of cubic dense BC₃ nanostructured phase[J]. Journal of Applied Physics, 2012, 111(11):114905. doi: 10.1063/1.4723275
[8]	SOLOZHENKO V L, KURAKEVYCH O O, ANDRAULT D, et al.Ultimate metastable solubility of boron in diamond:synthesis of superhard diamondlike BC₅[J]. Physical Review Letters, 2009, 102(1):015506. doi: 10.1103/PhysRevLett.102.015506
[9]	SOLOZHENKO V L, ANDRAULT D, FIQUET G, et al.Synthesis of superhard cubic BC₂N[J]. Applied Physics Letters, 2001, 78(10):1385-1387. doi: 10.1063/1.1337623
[10]	BADZIAN A R.Superhard material comparable in hardness to diamond[J]. Applied Physics Letters, 1988, 53(25):2495-2497. doi: 10.1063/1.100528
[11]	CHUNG H Y, WEINBERGER M B, LEVINE J B, et al.Synthesis of ultra-incompressible superhard rhenium diboride at ambient pressure[J]. Science, 2007, 316(5823):436-439. doi: 10.1126/science.1139322
[12]	GOU H, DUBROVINSKAIA N, BYKOVA E, et al.Discovery of a superhard iron tetraboride superconductor[J]. Physical Review Letters, 2013, 111(15):157002. doi: 10.1103/PhysRevLett.111.157002
[13]	CROWHURST J C, GONCHAROV A F, SADIGH B, et al.Synthesis and characterization of the nitrides of platinum and iridium[J]. Science, 2006, 311(5765):1275-1278. doi: 10.1126/science.1121813
[14]	KUMAR N R S, CHANDRA S, AMIRTHAPANDIAN S, et al.Investigations of the high pressure synthesized osmium carbide by experimental and computational techniques[J]. Materials Research Express, 2015, 2(1):016503. doi: 10.1088/2053-1591/2/1/016503
[15]	DOMNICH V, REYNAUD S, HABER R A, et al.Boron carbide:structure, properties, and stability under stress[J]. Journal of the American Ceramic Society, 2011, 94(11):3605-3628. doi: 10.1111/jace.2011.94.issue-11
[16]	GLASS C W, OGANOV A R, HANSEN N.Uspex-evolutionary crystal structure prediction[J]. Computer Physics Communications, 2006, 175(11):713-720.
[17]	LYAKHOV A O, OGANOV A R, STOKES H T, et al.New developments in evolutionary structure prediction algorithm uspex[J]. Computer Physics Communications, 2013, 184(4):1172-1182. doi: 10.1016/j.cpc.2012.12.009
[18]	WANG Y, LV J, ZHU L, et al.CALYPSO:a method for crystal structure prediction[J]. Computer Physics Communications, 2012, 183(10):2063-2070. doi: 10.1016/j.cpc.2012.05.008
[19]	ZHANG M, LIU H, LI Q, et al.Superhard BC₃ in cubic diamond structure[J]. Physical Review Letters, 2015, 114(1):015502. doi: 10.1103/PhysRevLett.114.015502
[20]	KRESSE G, FURTHMVLLER J.Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set[J]. Physical Review B, 1996, 54(16):11169-11186. doi: 10.1103/PhysRevB.54.11169
[21]	PERDEW J P, BURKE K, ERNZERHOF M.Generalized gradient approximation made simple[J]. Physical Review Letters, 1996, 77(18):3865-3868. doi: 10.1103/PhysRevLett.77.3865
[22]	KRESSE G, JOUBERT D.From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B, 1999, 59(3):1758-1775. doi: 10.1103/PhysRevB.59.1758
[23]	HILL R.The elastic behaviour of a crystalline aggregate[J]. Proceedings of the Physical Society Section A, 1952, 65(5):349-354. doi: 10.1088/0370-1298/65/5/307
[24]	OTERO-DE-LA-ROZA A, LUAÑA V.Gibbs 2:a new version of the quasi-harmonic model code.Ⅰ.robust treatment of the static data[J]. Computer Physics Communications, 2011, 182(8):1708-1720. doi: 10.1016/j.cpc.2011.04.016
[25]	BIRCH F.Finite elastic strain of cubic crystals[J]. Physical Review, 1947, 71(11):809-824. doi: 10.1103/PhysRev.71.809
[26]	MOUHAT F, COUDERT F X.Necessary and sufficient elastic stability conditions in various crystal systems[J]. Physical Review B, 2014, 90(22):224104. doi: 10.1103/PhysRevB.90.224104
[27]	WU Z, ZHAO E, XIANG H, et al.Crystal structures and elastic properties of superhard IrN₂ and IrN₃ from first principles[J]. Physical Review B, 2007, 76(5):054115. doi: 10.1103/PhysRevB.76.054115
[28]	ZHANG R F, VEPREK S, ARGON A S.Anisotropic ideal strengths and chemical bonding of wurtzite BN in comparison to zincblende BN[J]. Physical Review B, 2008, 77(17):998-1002.
[29]	WANG Y J, WANG C Y.Mechanical properties and electronic structure of superhard diamondlike BC₅:a first-principles study[J]. Journal of Applied Physics, 2009, 106(4):043513. doi: 10.1063/1.3195082
[30]	ZHANG R F, LIN Z J, VEPREK S.Anisotropic ideal strengths of superhard monoclinic and tetragonal carbon and their electronic origin[J]. Physical Review B, 2011, 83(15):4400-4408.
[31]	CAZZANI A, ROVATI M.Extrema of Young's modulus for cubic and transversely isotropic solids[J]. International Journal of Solids and Structures, 2003, 40(7):1713-1744. doi: 10.1016/S0020-7683(02)00668-6
[32]	KLEIN C A.Anisotropy of Young's modulus and Poisson's ratio in diamond[J]. Materials Research Bulletin, 1992, 27(12):1407-1414. doi: 10.1016/0025-5408(92)90005-K
[33]	ZHENG B, ZHANG M, LUO H G.Pressure effect on structural, elastic, and thermodynamic properties of tetragonal B₄C₄[J]. AIP Advances, 2015, 5(3):436-439. http://www.osti.gov/scitech/biblio/22454476

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