Lattice dynamical and thermo-elastic properties of M2AlB (M = V, Nb, Ta) MAX phase borides

Sürücü, Gökhan; Gençer, A.; Wang, Xiaotian; Surucu, O.

doi:10.1016/j.jallcom.2019.153256

Cited by 45 publications

(19 citation statements)

References 55 publications

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“…Hence, along with the conventional MAX phase materials, MAX phase borides are also expected to become promising candidates from application as well as research point of view. Consequently, some reports on the MAX phase borides have already been published [33][34][35][36][37][38][39]. Khazaei et al [33] have investigated the formation energies, electronic and mechanical properties of hypothetical M 2 AlB (M = Sc, Ti, Cr, Zr, Nb, Mo, Hf, or Ta) MAX phase borides.…”

Section: Introductionmentioning

confidence: 99%

“…Rackl et al [37] have synthesized the Nb based 211 MAX phase boride and their solid solutions where C is substituted by B in the Nb 2 SC. The lattice dynamical and thermo-elastic properties of M 2 AlB (M = V, Nb, Ta) MAX phase borides have been investigated by Surucu et al [38]. Very recently, the MAX phase borides Zr 2 SB and Hf 2 SB have been synthesized by Rackl et al [39].…”

Section: Introductionmentioning

confidence: 99%

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Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

Ali

Hossain

Uddin

et al. 2021

Journal of Materials Research and Technology

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

Ali

Hossain

Uddin

et al. 2021

Journal of Materials Research and Technology

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“…This result is due to the higher atomic radius of Sn atom than Al atom. In addition, the formation energies were calculated for each composition of Ti 3 Al 1−x Sn x C 2 with the help of internal energy changes [4,31] and they were found to be negative values which point the structural stability of compositions. The electronic stability of the crystals can be deduced with the density of states (DOS) plots which are obtained by using the band filling theory [32][33][34][35][36].…”

Section: Structural and Electronic Propertiesmentioning

confidence: 99%

“…On the other hand, they are relatively soft, machinable, resistant to thermal shock, and they exhibit good electric and thermal conductivity as well as good damage tolerance. Therefore, they exhibit both ceramic and metallic nature [1][2][3][4]. Among these MAX phases, Ti 3 AlC 2 has the desirable attention owing to their unique combination of electrical, thermal, chemical and mechanical properties [5][6][7][8].…”

Section: Introductionmentioning

confidence: 99%

The effect of Sn doping on the electronic and mechanical properties of Ti3 Al1−x Snx C2 MAX phases

Gençer¹,

Erkisi²

2021

Turk J Phys

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The phase pure synthesis of Ti 3 AlC 2 MAX phase is quite difficult and some additives are required to get a phase pure Ti 3 AlC 2 such as Sn. In this study, Sn doped Ti 3 AlC 2 MAX phase has been investigated taking into account the experimental synthesis conditions where some Sn atoms could replace Al atoms in the structure. For this purpose, Ti 3 Al 1−x Sn x C 2 with x ranging from 0 to 1 with 0.1 interval has been studied using the first principles method and the results show that all compositions are thermodynamically stable. The electronic properties of these compositions have been studied using band filling theory in detail. Also, the mechanical properties of these compounds such as shear modulus, Poisson's ratio, Young's modulus, sound wave velocities, polarization of the sound waves, enhancement factor, the power flow angle and etc. have been obtained with the varying directions and the three-dimensional mechanical properties have been visualized.

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“…The MAX phases have been investigated in detail with X atom as C and/or N. Theoretically, MAX phases could be formed with X atom as B. A limited number of studies have been performed for MAX phase borides where X atom is chosen as B [21][22][23][24][25][26]. These studies have shown that B substitution for the X atom results with energetically, mechanically and thermodynamically stable MAX phase borides.…”

Section: Introductionmentioning

confidence: 99%

First Principles Investigations of Ta4AlX3 (X= B, C, N) MAX Phase Ceramics

Gençer¹

2020

Journal of Boron

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Ta 4 AlX 3 (X=B, C, N) MAX phase ceramics have been examined using first principles calculations in this study. Ta 4 AlX 3 MAX phase ceramics have hexagonal crystal structure and the formation energies have been determined for the optimized crystal structures. The elastic constants of Ta 4 AlX 3 MAX phase ceramics have been determined and these constants satisfy the mechanical stability criteria. In addition, the mechanical properties such as bulk modulus, shear modulus, etc. have been obtained to reveal the detailed properties of these compounds. The anisotropic elastic properties have been visualized in both 3D and 2D. Moreover, the thermal properties of Ta 4 AlX 3 MAX phase ceramics such as thermal expansion coefficient, heat capacity etc. have been studied in 0 to 1000 K temperature range and 0 to 40 GPa pressure range. In this study, Ta 4 AlB 3 has been considered for the first time along with Ta 4 AlC 3 and Ta 4 AlN 3 compounds and the effect of X atom to the properties of these compounds have been discussed in detail.

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Lattice dynamical and thermo-elastic properties of M2AlB (M = V, Nb, Ta) MAX phase borides

Cited by 45 publications

References 55 publications

Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

Physical properties of new MAX phase borides M2SB (M = Zr, Hf and Nb) in comparison with conventional MAX phase carbides M2SC (M = Zr, Hf and Nb): Comprehensive insights

The effect of Sn doping on the electronic and mechanical properties of Ti3 Al1−x Snx C2 MAX phases

First Principles Investigations of Ta4AlX3 (X= B, C, N) MAX Phase Ceramics

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