Theoretical predictions of stability, electronic properties, elastic anisotropy, thermodynamics, and optical properties of MB2 (M = V, Nb, Zr)
Source abstract
Abstract
Based on density functional theory, this paper uses first-principles methods to study the stability, electronic properties, anisotropy, thermodynamic properties, and optical properties of compound MB2 (M = V, Nb, Zr). The enthalpy of formation indicates that the compound MB2 is energy stable. Studying its electronic properties, it is concluded that the compound MB2 (M = V, Nb, Zr) has metallic properties from the band structure and density of states diagram. The analysis of the differential charge density shows that the binding force between B–M and M–M atoms is greater than that of B–B. The results of elastic performance research show that VB2, NbB2, and ZrB2 exhibit brittleness and are brittle materials. Moreover, VB2, NbB2, and ZrB2 also meet the mechanical stability standards. Research shows that the anisotropy of MB2 is: NbB2 > VB2 > ZrB2.The quasi-harmonic Debye model is used to study the thermodynamic properties of compound MB2 (M = V, Nb, Zr). We analyzed the change curve of heat capacity, volume, thermal expansion coefficient, and Debye temperature at 0–1600 K and 0–100GPa. According to the analysis of thermodynamic properties, MB2 also satisfies the thermal stability condition. Finally, this paper studies the absorption and reflection of light by MB2. It is found that absorption and reflection are relatively strong in the ultraviolet region.
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Research context
OpenAlex topics: MXene and MAX Phase Materials · Boron and Carbon Nanomaterials Research · Intermetallics and Advanced Alloy Properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (55)
Show source-provided references
1. Jiaqing Li, Hong Zhang, Xinlu Cheng, Dehua Li (2010) First-principles study of the structural and electronic properties of VB2 under high pressure. Phys B Phys Condensed Matter 405(13). https://doi.org/10.1016/j.physb.2010.03.03010.1016/j.physb.2010.03.030 ↗
2. Sun Shibo, Wang Haibin, Liu Xuemei, Liu Chao, Lu Hao, Nie Zuoren, Song Xiaoyan (2021) Outstanding anti-oxidation performance of boride coating under high-temperature friction. Corrosion Sci, 179. https://doi.org/10.1016/J.CORSCI.2020.10913310.1016/J.CORSCI.2020.109133 ↗
3. Chunduri Avani, Gupta Suraj, Patel Maulik, Forster Mark, Cowan Alexander J, Patel Nainesh (2020) Alkaline water oxidation using a bimetallic phospho-boride electrocatalyst. ChemSusChem 13(24). https://doi.org/10.1002/cssc.20200226910.1002/cssc.202002269 ↗
4. Prabhakar P. Singh (2009) First-principles calculations of elastic and electronic properties of NbB2 under pressure. J Phys Condens Matter 21:025505 (7pp). https://doi.org/10.1088/0953-8984/21/2/02550510.1088/0953-8984/21/2/025505 ↗
5. Shou HW, Xie RY, Peng MJ, Duan YH, Sun Y (2019) Stability and electronic structures of the Ti-Zn intermetallic compounds: a DFT calculation. Phys B Condens Matter 560:41–45. https://doi.org/10.1016/j.physb.2019.02.02810.1016/j.physb.2019.02.028 ↗
6. Huihui Xiong, Zhao Liu, Henghua Zhang, Zheng Du, Congmei Chen (2017) First principles calculation of interfacial stability, energy and electronic properties of SiC/ZrB 2 interface. J Phys Chem Solids,107. https://doi.org/10.1016/j.jpcs.2017.04.00610.1016/j.jpcs.2017.04.006 ↗
7. Erdemir A, Halter M, Fenske GR (1997) Preparation of ultralow-friction surface films on vanadium diboride. Wear 205(1–2):236–239. https://doi.org/10.1016/S0043-1648(96)07508-410.1016/S0043-1648(96)07508-4 ↗
8. Samsonov GV, Serebryakova TI, Neronov VA (1975) Boridi Izd. Atomizdat M.
9. Borides M (2004) Competitive high capacity anode materials for aqueous primary batteries. Electrochem Solid-State Lett 7(7):A212. https://doi.org/10.1149/1.175325110.1149/1.1753251 ↗
10. Nickl J, Duck M, Pieritz J (2010) Transport reactions of silicides and borides of transition metals. Angew Chem Int Ed 5(9):839–840. https://doi.org/10.1002/anie.19660839210.1002/anie.196608392 ↗
11. Bulfon C, Leithe-Jasper A, Sassik H et al (1997) Microhardness of Czochralski-Grown single crystals of VB 2. J Solid State Chem 133(1):113–116. https://doi.org/10.1006/jssc.1997.732510.1006/jssc.1997.7325 ↗
12. Shi L, Gu Y, Chen L et al (2004) Low-temperature synthesis of nanocrystalline vanadium diboride. Mater Lett 58(22–23):2890–2892. https://doi.org/10.1016/j.matlet.2004.05.01310.1016/j.matlet.2004.05.013 ↗
13. Li W, Min S, Wang F et al (2019) Layered metallic vanadium diboride as an active cocatalyst for efficient dye-sensitized photocatalytic hydrogen evolution. Sustain Energy Fuels, 4. https://doi.org/10.1039/C9SE00820A10.1039/C9SE00820A ↗
14. Wang P, Kumar R, Sankaran EM et al (2018) Vanadium diboride (VB2) synthesized at high pressure: elastic, mechanical, electronic, and magnetic properties and thermal stability. Inorg Chem 57(3):1096–1105. https://doi.org/10.1021/acs.inorgchem.7b0255010.1021/acs.inorgchem.7b02550 ↗
15. Wang Guoqing (ed) (2008) Inorganic chemistry. China Medical Science and Technology Press, Beijing.
16. Zoli L, Sciti D, Sani E (2021) Zirconium diboride-based nanofluids for solar energy applications. J Mol Liq 322:114981. https://doi.org/10.1016/j.molliq.2020.11498110.1016/j.molliq.2020.114981 ↗
17. Zhang Xiangzhao, Xu Puhao, Zhang Mingfen, Liu Guiwu, Xu Ziwei, Yang Jian, Shao Haicheng, Qiao Guanjun (2020) Improving the wettability of Ag/ZrB2 system by Ti, Zr and Hf addition: An insight from first-principle calculations. Appl Surface Sci 2020 (prepublish). https://doi.org/10.1016/j.apsusc.2020.14620110.1016/j.apsusc.2020.146201 ↗
18. Sun W, Liu J, Xiang H et al (2016) A theoretical investigation on the anisotropic surface stability and oxygen adsorption behavior of ZrB2. J Am Ceramic Soc 99(12). https://doi.org/10.1111/jace.1444110.1111/jace.14441 ↗
19. Sikder AS, Islam AKMA, Nuruzzaman M, Islam FN (2005) Superconducting NbB2: An ab initio study of elastic constants. Solid State Commun 137(5). https://doi.org/10.1016/j.ssc.2005.11.03210.1016/j.ssc.2005.11.032 ↗
20. Gordon W, Soffer SB (1975) A galvanomagnetic investigation of TiB2, NbB2 and ZrB2. Pergamon 36(7–8). https://doi.org/10.1016/0022-3697(75)90080-310.1016/0022-3697(75)90080-3 ↗
21. Poobalan RK, Singh MP, Basu B (2021) Probing the spectrally selective property of NbB2-based tandem absorber coating for concentrated solar power application. J Am Ceramic Soc. https://doi.org/10.1111/jace.1814310.1111/jace.18143 ↗
22. Singh PP (2003) Electron–phonon interaction in NbB2: a comparison with MgB2. Solid State Commun 125(6):323–326. https://doi.org/10.1016/S0038-1098(02)00819-010.1016/S0038-1098(02)00819-0 ↗
23. Segall MD, Lindan PJD, Probert MJ, Pickard CJ, Hasnip PJ, Clark SJ, Payne MC (2002) First-principles simulation: ideas, illustrations and the CASTEP code. J Phys Condens Matter 14:2717–2744. https://doi.org/10.1088/0953-8984/14/11/30110.1088/0953-8984/14/11/301 ↗
24. Perdew C, Vosko J, Pederson S, Fiolhais E (1993) Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation. Phys Rev B 48:4978. https://doi.org/10.1103/PhysRevB.48.4978.210.1103/PhysRevB.48.4978.2 ↗
25. Perdew WB (1996) Generalized gradient approximation for the exchange-correlation hole of a many-electron system. Phys Rev B 54:16533–16539. https://doi.org/10.1103/PhysRevB.54.1653310.1103/PhysRevB.54.16533 ↗
26. Cao Yong, Zhang Cong, Zhou Shenggang, Xu Yang, Peng Bin, Jiao Zengkai, Luo Kailiang, Tian Chang (2020) First-principles study of stability, electronic properties and anisotropic elasticity of Al3M (M=Ti, Ta, V, Nb, Hf) intermetallic compounds. Phys B Phys Condensed Matter, 594. https://doi.org/10.1016/j.physb.2020.41229410.1016/j.physb.2020.412294 ↗
27. Islam A, Sikder AS, Islam FN (2006) NbB2: a density functional study. Phys Lett A 350(3–4):288–292. https://doi.org/10.1016/j.physleta.2005.09.08510.1016/j.physleta.2005.09.085 ↗
28. Heid R, Renker B, Schober H, Adelmann P, Ernst D, Bohnen K-P (2003) Lattice dynamics and electron-phonon coupling in transition-metal diborides. Phys Rev B 67(18):180510–180510. https://doi.org/10.1103/physrevb.67.18051010.1103/physrevb.67.180510 ↗
29. Hui Li, Litong Zhang, Qingfeng Zeng, Junjie Wang, Laifei Cheng, Haitao Ren, Kang Guan (2010) Crystal structure and elastic properties of ZrB compared with ZrB 2: a first-principles study. Comput Mater Sci 49(4). https://doi.org/10.1016/j.commatsci.2010.06.02710.1016/j.commatsci.2010.06.027 ↗
30. Vajeeston P, Ravindran P, Ravi C, Asokamani R (2001) Electronic structure, bonding, and ground-state properties of AlB_{2-type transition-metal diborides. Phys Rev B 63(4):045115. https://doi.org/10.1103/PhysRevB.63.04511510.1103/PhysRevB.63.045115 ↗
31. Xuechao Zhou, Haiqian Zhang, Chuanwei Cheng, Junshan Gao, Guoyue Xu, Yingying Li, Yan Luo (2009) First-principles study of structural electronic and elastic properties of diboride of vanadium. Physica B 404(8–11):1527–1531. https://doi.org/10.1016/j.physb.2009.01.01310.1016/j.physb.2009.01.013 ↗
32. Pereira AS, Perottoni CA, da Jornada, Léger JAH, Haines JM (2002) Compressibility of AlB2-type transition metal diborides. J Phys Condensed Matter 14(44):10615–10618.10.1088/0953-8984/14/44/343 ↗
33. Peng MJ, Shou HW, Can Y (2019) First-principles calculations of structural, elastic and thermodynamic properties of (h, r)-TiAl2. Phys B Condens Matter 561:29–36. https://doi.org/10.1016/j.physb.2019.02.03310.1016/j.physb.2019.02.033 ↗
34. Anubhav Jain, Shyue Ping Ong, Geoffroy Hautier, Wei Chen, William Davidson Richards, Stephen Dacek, Shreyas Cholia, Dan Gunter, David Skinner, Gerbrand Ceder, Kristin A. Persson (2013) Commentary: the materials project: a materials genome approach to accelerating materials innovation. APL Mater 1(1). https://doi.org/10.1063/1.481232310.1063/1.4812323 ↗
35. Tang P-Y, Li J-Y, Huang G-H, Xie Q-L (2014) Uniaxial loading response of one dimensional long period structures of Al3Ti. Comput Mater Sci 91:153–158. https://doi.org/10.1016/j.commatsci.2014.04.06110.1016/j.commatsci.2014.04.061 ↗
36. MD Jong, Wei C , Angsten T et al (2015) Charting the complete elastic properties of inorganic crystalline compounds. Scientific Data 2:150009. https://doi.org/10.1038/sdata.2015.910.1038/sdata.2015.9 ↗
37. Watt JP, Peselnick L (1980) Clarification of the Hashin‐Shtrikman bounds on the effective elastic moduli of polycrystals with hexagonal, trigonal, and tetragonal symmetries. J Appl Phys 51(3):1525–1531. https://doi.org/10.1063/1.32780410.1063/1.327804 ↗
38. Bao W, Liu D, Duan Y (2018) A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB3. Ceram Int 44:14053–14062. https://doi.org/10.1016/j.ceramint.2018.05.00210.1016/j.ceramint.2018.05.002 ↗
39. Feng J, Xiao B, Wan C, Qu Z, Huang Z, Chen J, Zhou R, Pan WJAM (2011) Electronic structure, mechanical properties and thermal conductivity of Ln2Zr2O7(Ln¼ La, Pr, Nd, Sm, Eu and Gd), pyrochlore 59 (2011):1742–1760. https://doi.org/10.1016/j.actamat.2010.11.04110.1016/j.actamat.2010.11.041 ↗
40. Hill R (1952) The elastic behaviour of a crystalline aggregate. Proc Phys Soc A 65(5).https://doi.org/10.1088/0370-1298/65/5/30710.1088/0370-1298/65/5/307 ↗
41. Pan Y, Lin YH, Guo JM, Wen M (2014) Correlation between hardness and bond orientation of vanadium borides. RSC Adv 4(88). https://doi.org/10.1039/c4ra08115c10.1039/c4ra08115c ↗
42. Wang P, Kumar R, Sankaran EM et al (2018) Vanadium Diboride (VB2) synthesized at high pressure: elastic, mechanical, electronic, and magnetic properties and thermal stability. Inorganic Chem 57(3). https://doi.org/10.1021/acs.inorgchem.7b0255010.1021/acs.inorgchem.7b02550 ↗
43. Regalado E, Escamilla R (2007) Elastic properties of superconducting NbB2+x obtained from first-principles calculations. J Phys Condens Matter 19(37):376209. https://doi.org/10.1088/0953-8984/19/37/37620910.1088/0953-8984/19/37/376209 ↗
44. Ying C, Zhao E, Lin L et al (2014) Structural determination and physical properties of 4d transitional metal diborides by first-principles calculations. Mod Phys Lett B 28(27):1450213. https://doi.org/10.1142/S021798491450213310.1142/S0217984914502133 ↗
45. Mahmud ST, Islam AKMA, Islam FN (2004) V B2 and ZrB2: a density functional study. J Phys Condensed Matter 16(13). https://doi.org/10.1088/0953-8984/16/13/01310.1088/0953-8984/16/13/013 ↗
46. Pereira AS, Perottoni CA, da Jornada JAH, Léger JM, Haines J (2002) Compressibility of AlB2-type transition metal diborides. J Phys Condensed Matter 14(44). https://doi.org/10.1088/0953-8984/14/44/34310.1088/0953-8984/14/44/343 ↗
47. Hieu Nguyen D, Chu Ngo M, Yoshinori Tokoi, Thi-Mai-Dung Do, Tadachika Nakayama, Hisayuki Suematsu, Koichi Niihara (2021) Nanoparticle synthesis of transition-metal borides by pulsed discharge of compacted powder. J Am Ceramic Soc 104(9). https://doi.org/10.1111/JACE.1778010.1111/JACE.17780 ↗
48. S.I. Ranganathan, M.J.P.R.L. Ostoja-Starzewski, Universal elastic anisotropy index, vol. 101, 2008, 055504. https://doi.org/10.1103/PhysRevLett.101.05550410.1103/PhysRevLett.101.055504 ↗
49. Chung D, Buessem W, Vahldiek F, Mersol SJPP (1968) Anisotropy in single crystal refractory compounds, New York, p. 217
50. Voroshnin LG, Lyakhovich LS, Panich GG et al (1970) The structure of Fe−B alloys. Met Sci Heat Treat 12(9):732–735. https://doi.org/10.1007/BF0065272010.1007/BF00652720 ↗
51. Goldstein RV, Gorodtsov VA, Lisovenko DS (2011) Variability of elastic properties of hexagonal auxetics. Doklady Phys 56(12). https://doi.org/10.1134/S102833581112001910.1134/S1028335811120019 ↗
52. Debye P (1912) Zur theorie der spezifischen wärmen. Ann Phys 344(14):789–839. https://doi.org/10.1002/andp.1912344140410.1002/andp.19123441404 ↗
53. Kong Z, Duan Y, Peng M et al (2019) Theoretical predictions of thermodynamic and electronic properties of TiM (M=Fe, Ru and Os). Physica B 573:13–21. https://doi.org/10.1016/j.physb.2019.08.01810.1016/j.physb.2019.08.018 ↗
54. Liu Y, Hu WC, Li DJ et al (2014) Structural, electronic and thermodynamic properties of BiF3-type Mg3Gd compound: A first-principle study. Physica B 432:33–39. https://doi.org/10.1016/j.physb.2013.09.02210.1016/j.physb.2013.09.022 ↗
55. Jian, Sun, Xiang-Feng et al (2006) First-principles study of electronic structure and optical properties of heterodiamond BC2N. Phys Rev B 73(4):45108–45108. https://doi.org/10.1103/PhysRevB.73.04510810.1103/PhysRevB.73.045108 ↗