Mechanism of Pressure and Carbon Content Regulating Physical Properties of BC<i><sub>x</sub></i>O Compounds

LIU Chao; YING Pan

doi:10.11858/gywlxb.20210792

Volume 35 Issue 6

Nov 2021

Turn off MathJax

Article Contents

Chinese Journal of High Pressure Physics > 2021 > 35(6): 061101.

LIU Chao, YING Pan. Mechanism of Pressure and Carbon Content Regulating Physical Properties of BCxO Compounds[J]. Chinese Journal of High Pressure Physics, 2021, 35(6): 061101. doi: 10.11858/gywlxb.20210792

Citation:

LIU Chao, YING Pan. Mechanism of Pressure and Carbon Content Regulating Physical Properties of BC_xO Compounds[J]. Chinese Journal of High Pressure Physics, 2021, 35(6): 061101. doi: 10.11858/gywlxb.20210792

Citation:

PDF( 4014 KB)

Mechanism of Pressure and Carbon Content Regulating Physical Properties of BC_xO Compounds

doi: 10.11858/gywlxb.20210792

LIU Chao^{1, 2
,},
YING Pan^{3,*
,
,}

1.
Faculty of Materials Metallurgy and Chemistry, Jiangxi University of Science and Technology, Ganzhou 341000, Jiangxi, China
2.
State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, Hebei, China
3.
Hebei Key Laboratory of Microstructural Material Physics, School of Science, Yanshan University, Qinhuangdao 066004, Hebei, China

Received Date: 12 May 2021
Rev Recd Date: 26 May 2021

Abstract

Abstract

A novel B-C-O compound, B₄C₆O₄, was predicted by combining the candidate structure generated by the particle swarm optimization algorithm and first-principles stability analysis. B₄C₆O₄ has a direct bandgap semiconductivity characteristic with a bandgap width of about 2.25 eV. B₄C₆O₄, B₂CO₂ and B₄CO₄ have similar structures and belong to the BC_xO series. It was found that the decrease of carbon content led to the increase of the band gap of the system, and the molecular formula volume decreased synchronically with the decrease of carbon content, and the high pressure of 100 GPa compressed the volume of the three as high as 20%. The band gaps of B₂CO₂ and B₄C₆O₄ continue to decrease due to the effect of high pressure, while the band gap of B₄CO₄ rise first and then fall. The stress-strain simulation results showed that the three BC_xO compounds (x = 3/2, 1/2, 1/4) all have high ultimate tensile stress, and the strain would affect the band gaps of the three BC_xO compounds. The mechanical properties of three BC_xO compounds showed that they all had high modulus of elasticity and hardness. The highest phonon vibration frequencies of BC_xO under chamber pressure are higher than 30 THz, and the relationship is B₄CO₄ > B₂CO₂ > B₄C₆O₄. The effect of high pressure will cause the continuous enhancement of the bond energy of the system.
- high pressure,
- carbon content,
- stability,
- mechanical properties,
- electrical properties

FullText(HTML)

References(44)

References

[1]	XU B, TIAN Y J. Superhard materials: recent research progress and prospects [J]. Science China Materials, 2015, 58(2): 132–142. doi: 10.1007/s40843-015-0026-5
[2]	刘银娟, 贺端威, 王培, 等. 复合超硬材料的高压合成与研究 [J]. 物理学报, 2017, 66(3): 038103. doi: 10.7498/aps.66.038103 LIU Y J, HE D W, WANG P, et al. Syntheses and studies of superhard composites under high pressure [J]. Acta Physica Sinica, 2017, 66(3): 038103. doi: 10.7498/aps.66.038103
[3]	KIDALOV S V, SHAKHOV F M, DAVIDENKO V M, et al. Synthesis and properties of superhard crystalline materials in boron-carbon-nitrogen system [J]. Technical Physics Letters, 2011, 37(3): 247–249. doi: 10.1134/S1063785011030266
[4]	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
[5]	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
[6]	KOBAYASHI M, HIGASHI I, BRODHAG C, et al. Structure of B₆O boron-suboxide by Rietveld refinement [J]. Journal of Materials Science, 1993, 28(8): 2129–2134. doi: 10.1007/BF00367573
[7]	ENDO T, SATO T, SHIMADA M. High-pressure synthesis of B₂O with diamond-like structure [J]. Journal of Materials Science Letters, 1987, 6(6): 683–685. doi: 10.1007/BF01770925
[8]	ZHAO Y, HE D W, DAEMEN L L, et al. Superhard B-C-N materials synthesized in nanostructured bulks [J]. Journal of Materials Research, 2002, 17(12): 3139–3145. doi: 10.1557/JMR.2002.0454
[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]	KNITTLE E, KANER R B, JEANLOZ R, et al. High-pressure synthesis, characterization, and equation of state of cubic C-BN solid solutions [J]. Physical Review B, 1995, 51(18): 12149–12156. doi: 10.1103/PhysRevB.51.12149
[11]	LIU L Y, HU M, ZHAO Z S, et al. Superhard conductive orthorhombic carbon polymorphs [J]. Carbon, 2020, 158: 546–552. doi: 10.1016/j.carbon.2019.11.024
[12]	李子鹤, 刘超, 马梦东, 等. 新型超硬C₅N晶体结构及性能的第一性原理研究 [J]. 高压物理学报, 2018, 32(1): 010103. doi: 10.11858/gywlxb.20170606 LI Z H, LIU C, MA M D, et al. Structure and properties of novel superhard C₅N: a first-principles study [J]. Chinese Journal of High Pressure Physics, 2018, 32(1): 010103. doi: 10.11858/gywlxb.20170606
[13]	LUO X G, GUO X J, XU B, et al. Body-centered superhard BC₂N phases from first principles [J]. Physical Review B, 2007, 76(9): 094103. doi: 10.1103/PhysRevB.76.094103
[14]	LIU A Y, COHEN M L. Prediction of new low compressibility solids [J]. Science, 1989, 245(4920): 841–842. doi: 10.1126/science.245.4920.841
[15]	GARVIE L A J, HUBERT H, PETUSKEY W T, et al. High-pressure, high-temperature syntheses in the B-C-N-O system [J]. Journal of Solid State Chemistry, 1997, 133(2): 365–371. doi: 10.1006/jssc.1997.7583
[16]	BOLOTINA N B, DYUZHEVA T I, BENDELIANI N A. Atomic structure of boron suboxycarbide B(C,O)_0.155 [J]. Crystallography Reports, 2001, 46(5): 734–740. doi: 10.1134/1.1405858
[17]	LI Y W, LI Q, MA Y M. B₂CO: a potential superhard material in the B-C-O system [J]. EPL (Europhysics Letters), 2011, 95(6): 66006. doi: 10.1209/0295-5075/95/66006
[18]	ZHANG M G, YAN H Y, ZHENG B B, et al. Influences of carbon concentration on crystal structures and ideal strengths of B₂C_xO compounds in the B-C-O system [J]. Scientific Reports, 2015, 5: 15481. doi: 10.1038/srep15481
[19]	LIU C, ZHAO Z S, LUO K, et al. Superhard orthorhombic phase of B₂CO compound [J]. Diamond and Related Materials, 2017, 73: 87–92. doi: 10.1016/j.diamond.2016.07.010
[20]	QIAO L P, JIN Z, YAN G Y, et al. Density-functional-studying of oP8-, tI16-, and tP4-B₂CO physical properties under pressure [J]. Journal of Solid State Chemistry, 2019, 270: 642–650. doi: 10.1016/j.jssc.2018.12.012
[21]	LIU C, CHEN M W, HE J L, et al. Superhard B₂CO phases derived from carbon allotropes [J]. RSC Advances, 2017, 7(82): 52192–52199. doi: 10.1039/c7ra09277f
[22]	YAN H Y, ZHANG M G, WEI Q, et al. A new orthorhombic ground-state phase and mechanical strengths of ternary B₂CO compound [J]. Chemical Physics Letters, 2018, 701: 86–92. doi: 10.1016/j.cplett.2018.04.041
[23]	CHEN M W, LIU C, LIU M L, et al. Exploring the electronic, mechanical, and anisotropy properties of novel tetragonal B₂CO phase [J]. Journal of Materials Research, 2019, 34(21): 3617–3626. doi: 10.1557/jmr.2019.271
[24]	WANG S N, OGANOV A R, QIAN G R, et al. Novel superhard B-C-O phases predicted from first principles [J]. Physical Chemistry Chemical Physics, 2016, 18(3): 1859–1863. doi: 10.1039/c5cp05367f
[25]	NURUZZAMAN M, ALAM M A, SHAH M A H, et al. Investigation of thermodynamic stability, mechanical and electronic properties of superhard tetragonal B₄CO₄ compound: ab initio calculations [J]. Computational Condensed Matter, 2017, 12: 1–8. doi: 10.1016/j.cocom.2017.05.005
[26]	ZHENG B B, ZHANG M G, WANG C J. Exploring the mechanical anisotropy and ideal strengths of tetragonal B₄CO₄ [J]. Materials, 2017, 10(2): 128. doi: 10.3390/ma10020128
[27]	QIAO L P, JIN Z. Two B-C-O compounds: structural, mechanical anisotropy and electronic properties under pressure [J]. Materials, 2017, 10(12): 1413. doi: 10.3390/ma10121413
[28]	LIU C, CHEN M W, YANG Y, et al. Theoretical exploring the mechanical and electrical properties of tI12-B₆C₄O₂ [J]. Computational Materials Science, 2018, 150: 259–264. doi: 10.1016/j.commatsci.2018.04.020
[29]	刘超, 陈明伟, 梁彤祥. B-C-O化合物硬质结构的理论设计与性质研究[M]. 北京: 冶金工业出版社, 2020.
[30]	WANG Y C, LV J, ZHU L, et al. Crystal structure prediction via particle-swarm optimization [J]. Physical Review B, 2010, 82(9): 094116. doi: 10.1103/PhysRevB.82.094116
[31]	WANG Y C, 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
[32]	WANG H, WANG Y C, LV J, et al. CALYPSO structure prediction method and its wide application [J]. Computational Materials Science, 2016, 112: 406–415. doi: 10.1016/j.commatsci.2015.09.037
[33]	CLARK S J, SEGALL M D, PICKARD C J, et al. First principles methods using CASTEP [J]. Zeitschrift für Kristallographie-Crystalline Materials, 2005, 220(5/6): 567–570. doi: 10.1524/zkri.220.5.567.65075
[34]	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
[35]	VANDERBILT D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism [J]. Physical Review B, 1990, 41(11): 7892–7895. doi: 10.1103/PhysRevB.41.7892
[36]	PARLINSKI K, LI Z Q, KAWAZOE Y. First-principles determination of the soft mode in cubic ZrO₂ [J]. Physical Review Letters, 1997, 78(21): 4063–4066. doi: 10.1103/PhysRevLett.78.4063
[37]	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
[38]	BROQVIST P, ALKAUSKAS A, PASQUARELLO A. Defect levels of dangling bonds in silicon and germanium through hybrid functionals [J]. Physical Review B, 2008, 78(7): 075203. doi: 10.1103/PhysRevB.78.075203
[39]	KRUKAU A V, VYDROV O A, IZMAYLOV A F, et al. Influence of the exchange screening parameter on the performance of screened hybrid functionals [J]. Journal of Chemical Physics, 2006, 125(22): 224106. doi: 10.1063/1.2404663
[40]	刘超. AlX化合物结构与性质的第一性原理研究[M]. 北京: 冶金工业出版社, 2020.
[41]	DIAS R P, SILVERA I F. Observation of the Wigner-Huntington transition to metallic hydrogen [J]. Science, 2017, 355(6326): 715–718. doi: 10.1126/science.aal1579
[42]	MA Y M, EREMETS M, OGANOV A R, et al. Transparent dense sodium [J]. Nature, 2009, 458(7235): 182–185. doi: 10.1038/nature07786
[43]	WU Z J, ZHAO E J, XIANG H P, 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
[44]	TIAN Y J, XU B, ZHAO Z S. 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