journal article·2025-10

Elastic properties, damage tolerance, and thermal properties of TM2AlC (TM=Cr, Mo and W) MAX phases: A first-principles study

Bin Zhang, Yonghua Duan, Lishi Ma, Ancang Yang, Lin Su, Linhui Su, Nan Wang, Mengnie Li

Ceramics International· Volume 51· Issue 24
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Abstract

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OpenAlex topics: MXene and MAX Phase Materials · Advanced ceramic materials synthesis · Boron and Carbon Nanomaterials Research

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References (79)

Show source-provided references
1. The MN+1AXN phases: a new class of solids: thermodynamically stable nanolaminates10.1016/S0079-6786(00)00006-6 ↗
2. Strukturchemie einiger verbindungen der übergangsmetalle mit den elementen C, Si, Ge, Sn10.1016/0079-6786(71)90016-1 ↗
3. MAX phases–Past, present, and future10.1016/j.mattod.2023.11.010 ↗
4. Ta3AlC2 and Ta4AlC3-single-crystal investigations of two new ternary carbides of tantalum synthesized by the molten metal technique10.1021/ic062231y ↗
5. Elastic properties, tensile strength, damage tolerance, electronic and thermal properties of TM3AlC2 (TM = Ti, Zr and Hf) MAX phases: a first-principles study10.1016/j.vacuum.2022.111497 ↗
6. Epitaxial Ti2GeC, Ti3GeC2, and Ti4GeC3 MAX-phase thin films grown by magnetron sputtering10.1557/JMR.2005.0105 ↗
7. High-pressure X-ray diffraction study of Ta4AlC310.1063/1.2202387 ↗
8. Structural characterization of a new layered-ternary Ta4AlC3 ceramic10.1557/jmr.2006.0310 ↗
9. Ta4AlC3: phase determination, polymorphism and deformation10.1016/j.actamat.2007.04.040 ↗
10. Physical and mechanical properties of bulk Ta4AlC3 ceramic prepared by an in situ reaction synthesis/hot‐pressing method10.1111/j.1551-2916.2007.01804.x ↗
11. Screening of the mechanical stability of M2AX phases for nuclear applications10.1016/j.commatsci.2022.111443 ↗
12. Sintering and nanoindentation of Ti2SnC (M2AX) ceramics–attractive materials in the topic of nuclear engineering10.1017/S1431927618011893 ↗
13. Radiation stability of Ti2InC (M2AX) nanolaminates under He ions irradiation–evaluation through STEM microscopy10.1017/S1431927619008857 ↗
14. Prediction of phonon-mediated superconductivity in new Ti-based M2AX phases10.1038/s41598-022-17539-8 ↗
15. Computational discovery of stable M2AX phases10.1103/PhysRevB.94.054116 ↗
16. On the fracture behavior of Cr2AlC coatings10.1016/j.matdes.2021.109757 ↗
17. Limitations and benefits of MAX phases in electroanalysis10.1002/elan.202100473 ↗
18. Elastic and electronic properties of select M2AX phases10.1063/1.1641177 ↗
19. Effects of temperature and pressure on the mechanical and thermodynamic properties of high-boride WB4 from first-principles predictions
20. Insight into the elastic anisotropy of BiM2VO6 (M= Mg, Ca and Cu) ceramics the first-principles calculations10.1016/j.vacuum.2019.04.056 ↗
21. Structural stability, electronic and optical properties of MAX-phase ternary nitrides β-TM4AlN3 (TM= V, Nb, and Ta) using the first-principles explorations10.1016/j.vacuum.2021.110529 ↗
22. Impact of TM elements (TM=Cr, Mn, Ti, Sc) doped on the electronic and mechanical properties of ZrAlNi intermetallics10.1016/j.physleta.2024.130215 ↗
23. First-principles investigations on the elastic properties, thermodynamic properties, electronic structures and anisotropy sound velocity of AlTi3N, AlTi2N, AlTi4N3 and Al2Ti3N2 ternary nitrides10.1016/j.cplett.2025.141930 ↗
24. Structural, mechanical, electronic and thermodynamic properties of YBC, YB2C, YB2C2, Y2B3C2 intermetallics
25. First-principles simulation: ideas, illustrations and the CASTEP code10.1088/0953-8984/14/11/301 ↗
26. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism10.1103/PhysRevB.41.7892 ↗
27. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
28. "Special points for Brillouin-zone integrations"—A reply10.1103/PhysRevB.16.1748 ↗
29. Relaxation of crystals with the quasi-Newton method10.1006/jcph.1996.5612 ↗
30. Optimized and transferable nonlocal separable ab initio pseudopotentials10.1103/PhysRevB.47.4174 ↗
31. Synthesis and thermal and electrical properties of bulk Cr2AlC10.1016/j.scriptamat.2005.11.009 ↗
32. W2AlC: a new layered MAX phase to adjust the balance between strength and ductility
33. Yttrium incorporation in Cr2AlC: on the metastable phase formation and decomposition of (Cr, Y)2AlC MAX phase thin films10.1111/jace.18931 ↗
34. An investigation of the in-plane chemically ordered atomic laminates (Mo 2/3Sc1/3)2AlC and (Mo2/3Y1/3)2AlC from first principles10.1039/C7CP03228E ↗
35. Stability of Zr-Al-C and Ti-Al-C MAX phases: a theoretical study
36. Discovery of the ternary nanolaminated compound Nb2GeC by a systematic theoretical-experimental approach10.1103/PhysRevLett.109.035502 ↗
37. Stability trends of MAX phases from first principles10.1103/PhysRevB.81.220102 ↗
38. Charting the complete elastic properties of inorganic crystalline compounds10.1038/sdata.2015.9 ↗
39. Novel MAB phases and insights into their exfoliation into 2D MBenes10.1039/C9NR01267B ↗
40. First principles high throughput screening of oxynitrides for water-splitting photocatalysts10.1039/C2EE23482C ↗
41. Calculated elastic properties of M2AlC (M= Ti, V, Cr, Nb and Ta)10.1016/j.ssc.2003.12.008 ↗
42. Trends in electronic structures and structural properties of MAX phases: a first-principles study on M2AlC (M= Sc, Ti, Cr, Zr, Nb, Mo, Hf, or Ta), M2AlN, and hypothetical M2AlB phases10.1088/0953-8984/26/50/505503 ↗
43. Born · 1996
44. Anisotropies in elastic properties and thermal conductivities of trigonal TM2C (TM= V, Nb, Ta) carbides10.1016/j.solidstatesciences.2019.106027 ↗
45. Cr5Si3B and Hf5Si3B: new MAB phases with anisotropic electrical, mechanical properties and damage tolerance10.1016/j.jmst.2017.12.014 ↗
46. Wooster · 2016
47. Berechnung der fließgrenze von mischkristallen auf grund der plastizitätsbedingung für einkristalle
48. The elastic behaviour of a crystalline aggregate10.1088/0370-1298/65/5/307 ↗
49. A calculation of the bulk modulus of polycrystalline materials10.1007/BF00544497 ↗
50. Elastic properties of polycrystals in the Voigt-Reuss-Hill approximation10.1107/S0021889892004874 ↗
51. Modeling hardness of polycrystalline materials and bulk metallic glasses10.1016/j.intermet.2011.03.026 ↗
52. Simple and accurate model of fracture toughness of solids10.1063/1.5066311 ↗
53. Machinability and brittleness of glass-ceramics10.1016/S0924-0136(96)02275-3 ↗
54. Synthesis and mechanical properties of high-purity Cr2AlC ceramic10.1016/j.msea.2010.12.039 ↗
55. Mechanical properties of low temperature synthesized dense and fine-grained Cr2AlC ceramics10.1016/j.jeurceramsoc.2010.08.014 ↗
56. Microstructure and properties of Ti3AlC2 prepared by the solid–liquid reaction synthesis and simultaneous in-situ hot pressing process10.1016/S1359-6454(02)00117-9 ↗
57. First-principles prediction of thermodynamic properties and mechanical properties of Ti2AX (A= Al, Ga; X= C, N) M2AX phase at different pressures and temperatures10.1016/j.vacuum.2022.111380 ↗
58. Recently synthesized (Ti1-xMox)2AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations10.1039/D0RA06435A ↗
59. Effect of grain size, notch width, and testing temperature on the fracture toughness of Ti3Si(Al)C2 and Ti3AlC2 using the chevron-notched beam (CNB) method10.1016/j.jeurceramsoc.2007.07.011 ↗
60. Recently synthesized (Zr1-xTix)2AlC (0≤ x ≤ 1) solid solutions: theoretical study of the effects of M mixing on physical properties10.1016/j.jallcom.2018.01.396 ↗
61. Exploring the structural, phonon dynamical, mechanical and thermodynamic properties of TM2AlC (TM= Ti, Zr and Hf) carbides10.1016/j.diamond.2024.110966 ↗
62. First principles investigation of binary chromium carbides Cr7C3, Cr3C2 and Cr23C6: electronic structures, mechanical properties and thermodynamic properties under pressure10.3390/ma15020558 ↗
63. Recent progress in theoretical prediction, preparation, and characterization of layered ternary transition-metal carbides10.1146/annurev-matsci-082908-145340 ↗
64. Layered machinable and electrically conductive Ti2AlC and Ti3AlC2 ceramics: a review10.1016/S1005-0302(10)60064-3 ↗
65. Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles10.1111/jace.15252 ↗
66. Nye · 1985
67. Elastic anisotropies and thermal conductivities of WB2 diborides in different crystal structures: a first-principles calculation10.1016/j.jallcom.2018.03.109 ↗
68. A simplified method for calculating the Debye temperature from elastic constants10.1016/0022-3697(63)90067-2 ↗
69. Electrical transport, thermal transport, and elastic properties of M2AlC (M= Ti, Cr, Nb, and V)10.1103/PhysRevB.72.115120 ↗
70. Elastic, thermodynamic and optical behavior of V2AC (A= Al, Ga) MAX phases10.1016/j.rinp.2017.09.043 ↗
71. Predicting the elastic anisotropy, thermal conductivity and tensile properties of Hf2AlX (X= N and C) by the first-principle calculation10.1557/s43578-024-01285-w ↗
72. High lattice thermal conductivity solids
73. Phase stability, mechanical and thermodynamic properties of orthorhombic and trigonal MgSiN2: an ab initio study10.1080/01411594.2015.1089574 ↗
74. Theory of heat conduction in rare-gas crystals10.1103/PhysRev.137.A128 ↗
75. Barsoum · 2013
76. Newly synthesized Pb-based 312 MAX phases M3PbC2 (M= Zr and Hf): a first-principles study10.1016/j.diamond.2024.111245 ↗
77. Materials selection guidelines for low thermal conductivity thermal barrier coatings10.1016/S0257-8972(02)00593-5 ↗
78. Ternary boride Hf3PB4: insights into the physical properties of the hardest possible boride MAX phase10.1016/j.jallcom.2020.158264 ↗
79. DFT prediction of the stability and physical properties of M2GaB (M= Sc, V, Nb, Ta)10.1016/j.jmrt.2023.05.008 ↗