journal article·2024Open access

Predictions of Phase Stability and Properties of S-group Elements Containing MAX Borides

Yuchen ZHANG, Zhiyao LU, Xiaodong HE, Guangping SONG, Chuncheng ZHU, Yongting ZHENG, Yuelei BAI

Journal of Inorganic Materials· Volume 39· Issue 2

Abstract

硫族MAX 相硼化物的物相稳定性和性能预测
Only a short abstract or summary was supplied by the source.
Source: openalex_inverted_index · Quality: short

Research context

OpenAlex topics: MXene and MAX Phase Materials · Boron and Carbon Nanomaterials Research · Graphene research and applications

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (43)

Show source-provided references
1. OPEKA M M, TALMY I G, WUCHINA E J, et al. Mechanical, thermal, and oxidation properties of refractory hafnium and zirconium compounds. Journal of the European ceramic Society, 1999, 19(13/14): 2405.10.1016/S0955-2219(99)00129-6 ↗
2. ZHOU H J, ZHANG X Y, GAO L, et al. Ablation properties of ZrB2-SiC ultra-high temperature ceramic coatings. Journal of Inorganic Materials, 2013, 28(3): 256.10.3724/SP.J.1077.2013.12208 ↗
3. WILEY D, MANNING W, HUNTER JR O. Elastic properties of polycrystalline TiB2, ZrB2 and HfB2 from room temperature to 1300 K. Journal of the Less Common Metals, 1969, 18(2): 149.10.1016/0022-5088(69)90134-9 ↗
4. GAO Dong, ZHANG Y, XU C L, et al. Formation mechanism of zircon phase in ZrB2-SiC ceramic composites during oxidation. Journal of Inorganic Materials, 2011, 26(4): 433.10.3724/SP.J.1077.2011.00433 ↗
5. BARSOUM M W. The MN+1AXN phases: a new class of solids: thermodynamically stable nanolaminates. Progress in Solid State Chemistry, 2000, 28(1-4): 201.10.1016/S0079-6786(00)00006-6 ↗
6. BAI Y, HE X, SUN Y, et al. Chemical bonding and elastic properties of Ti3AC2 phases (A= Si, Ge, and Sn): a first-principle study. Solid State Sciences, 2010, 12(7): 1220.10.1016/j.solidstatesciences.2010.03.007 ↗
7. RACKL T, EISENBURGER L, NIKLAUS R, et al. Syntheses and physical properties of the MAX phase boride Nb2SB and the solid solutions Nb2SBxC1-x(x= 0-1). Physical Review Materials, 2019, 3(5): 054001.10.1103/PhysRevMaterials.3.054001 ↗
8. RACKL T, JOHRENDT D. The MAX phase borides Zr2SB and Hf2SB. Solid State Sciences, 2020, 106: 106316.10.1016/j.solidstatesciences.2020.106316 ↗
9. ZHANG Q, ZHOU Y, SAN X, et al. Zr2SeB and Hf2SeB: two new MAB phase compounds with the Cr2AlC-type MAX phase (211 phase) crystal structures. Journal of Advanced Ceramics, 2022, 11(11): 1764.10.1007/s40145-022-0646-7 ↗
10. ZHANG Q, ZHOU Y, SAN X, et al. Thermal explosion synthesis of first Te-containing layered ternary Hf2TeB MAX phase. Journal of the European Ceramic Society, 2023, 43(1): 173.10.1016/j.jeurceramsoc.2022.09.051 ↗
11. QIN Y, ZHOU Y, FAN L, et al. Synthesis and characterization of ternary layered Nb2SB ceramics fabricated by spark plasma sintering. Journal of Alloys and Compounds, 2021, 878: 160344.10.1016/j.jallcom.2021.160344 ↗
12. ZHANG Q, FU S, WAN D, et al. Synthesis and property characterization of ternary laminar Zr2SB ceramic. Journal of Advanced Ceramics, 2022, 11(5): 825.10.1007/s40145-022-0577-3 ↗
13. BARSOUM M W. MAX phases: properties of machinable ternary carbides and nitrides. John Wiley & Sons, 2013.10.1002/9783527654581 ↗
14. BARSOUM M, ZHEN T, KALIDINDI S, et al. Fully reversible, dislocation-based compressive deformation of Ti3SiC2 to 1 GPa. Nature Materials, 2003, 2(2): 107.10.1038/nmat814 ↗
15. LIU Y, COOPER V R, WANG B, et al. Discovery of ABO3 perovskites as thermal barrier coatings through high-throughput first principles calculations. Materials Research Letters, 2019, 7(4): 145.10.1080/21663831.2019.1566183 ↗
16. TOGO A, CHAPUT L, TANAKA I, et al. First-principles phonon calculations of thermal expansion in Ti3SiC2, Ti3AlC2, and Ti3GeC2. Physical Review B, 2010, 81(17): 174301.10.1103/PhysRevB.81.174301 ↗
17. BAI Y, HE X, WANG R. Lattice dynamics of Al-containing MAX-phase carbides: a first-principle study. Journal of Raman Spectroscopy, 2015, 46(9): 784.10.1002/jrs.4720 ↗
18. DAHLQVIST M, ALLING B, ROS N J. Stability trends of MAX phases from first principles. Physical Review B, 2010, 81(22): 220102.10.1103/PhysRevB.81.220102 ↗
19. SHEN Y, SAUNDERS C N, BERNAL C M, et al. Anharmonic origin of the giant thermal expansion of NaBr. Physical Review Letters, 2020, 125(8): 085504.10.1103/PhysRevLett.125.085504 ↗
20. QI X X, SONG G P, YIN W L, et al. Analysis on phase stability and mechanical property of newly-discovered ternary layered boride Cr4AlB4. Journal of Inorganic Materials, 2020, 35(1): 53.
21. QI X, YIN W, JIN S, et al. Density-functional-theory predictions of mechanical behaviour and thermal properties as well as experimental hardness of the Ga-bilayer Mo2Ga2C. Journal of Advanced Ceramics, 2022, 11: 273.10.1007/s40145-021-0531-9 ↗
22. QI X, HE X, YIN W, et al. Stability trend, weak bonding, and magnetic properties of the Al-and Si-containing ternary-layered borides MAB phases. Journal of the American Ceramic Society, 2023, 106(2): 1513.10.1111/jace.18819 ↗
23. KRESSE G, FURTHM LLER J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical Review B, 1996, 54(16): 11169.10.1103/PhysRevB.54.11169 ↗
24. POPOOLA A, OLUYAMO S. Physical properties of some noble metal compounds from PAW-DFT calculations. Journal of Science and Technology (Ghana), 2014, 34(3): 47.10.4314/just.v34i3.6 ↗
25. ZECCA L, GORI-GIORGI P, MORONI S, et al. Local density functional for the short-range part of the electron-electron interaction. Physical Review B, 2004, 70(20): 205127.10.1103/PhysRevB.70.205127 ↗
26. PERDEW J P, BURKE K, ERNZERHOF M. Generalized gradient approximation made simple. Physical Review Letters, 1996, 77(18): 3865.10.1103/PhysRevLett.77.3865 ↗
27. TOGO A, OBA F, TANAKA I. First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures. Physical Review B, 2008, 78(13): 134106.10.1103/PhysRevB.78.134106 ↗
28. HILL R. The elastic behaviour of a crystalline aggregate. Proceedings of the Physical Society Section A, 1952, 65(5): 349.10.1088/0370-1298/65/5/307 ↗
29. WOLVERTON C, ZUNGER A. First-principles theory of short-range order, electronic excitations, and spin polarization in Ni-V and Pd-V alloys. Physical Review B, 1995, 52(12): 8813.10.1103/PhysRevB.52.8813 ↗
30. WANG J, YE T N, GONG Y, et al. Discovery of hexagonal ternary phase Ti2InB2 and its evolution to layered boride TiB. Nature Communications, 2019, 10: 2284.10.1038/s41467-019-10297-8 ↗
31. SAKAMAKI K, WADA H, NOZAKI H, et al. Carbosulfide superconductor. Solid State Communications, 1999, 112(6): 323.10.1016/S0038-1098(99)00359-2 ↗
32. KHAZAEI M, WANG J, ESTILI M, et al. Novel MAB phases and insights into their exfoliation into 2D MBenes. Nanoscale, 2019, 11(23): 11305.10.1039/C9NR01267B ↗
33. BORN M, HUANG K, LAX M. Dynamical theory of crystal lattices. American Journal of Physics, 1955, 23(7): 474.10.1119/1.1934059 ↗
34. BARSOUM M W, RADOVIC M. Elastic and mechanical properties of the MAX phases. Annual Review of Materials Research, 2011, 41: 195.10.1146/annurev-matsci-062910-100448 ↗
35. PUGH S. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 1954, 45(367): 823.10.1080/14786440808520496 ↗
36. BAI Y, QI X, DUFF A, et al. Density functional theory insights into ternary layered boride MoAlB. Acta Materialia, 2017, 132: 69.10.1016/j.actamat.2017.04.031 ↗
37. ALI M, HOSSAIN M, UDDIN M, et al. DFT insights into new B-containing 212 MAX phases: Hf2AB2 (A= In, Sn). Journal of Alloys and Compounds, 2021, 860: 158408.10.1016/j.jallcom.2020.158408 ↗
38. MIAO N, WANG J, GONG Y, et al. Computational prediction of boron-based MAX phases and MXene derivatives. Chemistry of Materials, 2020, 32(16): 6947.10.1021/acs.chemmater.0c02139 ↗
39. BOUHEMADOU A. First-principles study of structural, electronic and elastic properties of Nb4AlC3. Brazilian Journal of Physics, 2010, 40: 52.10.1590/S0103-97332010000100009 ↗
40. CHEN XQ, NIU H, LI D, et al. Modeling hardness of polycrystalline materials and bulk metallic glasses. Intermetallics, 2011, 19(9): 1275.10.1016/j.intermet.2011.03.026 ↗
41. GUO X, LI L, LIU Z, et al. Hardness of covalent compounds: roles of metallic component and d valence electrons. Journal of Applied Physics, 2008, 104(2): 023503.10.1063/1.2956594 ↗
42. XIANG H, FENG Z, LI Z, et al. First-principles investigations on elevated temperature elastic and thermodynamic properties of ZrB2 and HfB2. Journal of the American Ceramic Society, 2017, 100(8): 3662.10.1111/jace.14877 ↗
43. BLANCO M, FRANCISCO E, LUANA V. GIBBS: isothermal- isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model. Computer Physics Communications, 2004, 158(1): 57.10.1016/j.comphy.2003.12.001 ↗