First principles calculations on elasticity, electronic structure and bonding properties of antiperovskites ANTi3 (A=Al, In and Tl)

Cherrad, Djellal; Selmani, L.; Maouche, D.; Maamache, M.

doi:10.1016/j.jallcom.2011.01.042

Cited by 9 publications

(1 citation statement)

References 32 publications

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“…The elements In and Tl are in the same A group as Al; thus, it is easy to assume that Ti 3 InN and Ti 3 TlN may manifest similar properties. Djellal Cherrad et al [ 23 ] investigated the electronic structure and bonding properties of anti-perovskite Ti 3 AN (A = Al, In, and Tl). Unfortunately, the mechanical deformation modes, hardness, and minimum thermal conductivity at high temperature are not completely clear, and this deficiency impedes further study of Ti 3 AN.…”

Section: Introductionmentioning

confidence: 99%

Deformation Modes and Anisotropy of Anti-Perovskite Ti3AN (A = Al, In and Tl) from First-Principle Calculations

Chen

Liu

et al. 2017

Materials

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Deformation modes were studied for Ti3AN (A = Al, In and Tl) by applying strain to the materials using first-principle calculations. The states of the bonds changed during the deformation process, and the Ti-N bonds remained structurally stable under deformation. The elastic anisotropy, electronic structures, hardness, and minimum thermal conductivity of anti-perovskite Ti3AN were investigated using the pseudo potential plane-wave method based on density functional theory. We found that the anisotropy of Ti3InN was significantly larger than that of Ti3AlN and Ti3TlN. All three compounds were mechanically stable. The band structures of the three compounds revealed that they were conductors. The minimum thermal conductivities at high temperature in the propagation directions of [100], [110], and [111] were calculated by the acoustic wave velocity, which indicated that the thermal conductivity was also anisotropic. It is indicated that Ti3InN is a good thermal barrier material.

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Section: Introductionmentioning

confidence: 99%

Deformation Modes and Anisotropy of Anti-Perovskite Ti3AN (A = Al, In and Tl) from First-Principle Calculations

Chen

Liu

et al. 2017

Materials

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Nitrides of Non‐Main Group Elements

Höhn

Niewa

2017

Handbook of Solid State Chemistry

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In the last two decades, there has been a renewed interest in the chemistry of nitrides and nitridometalates. Both binary and higher nitridesMxNyhave already featured prominently as refractory materials, corrosion‐ and mechanical wear‐resistant coatings, hard materials, and hard magnets; thin films are used as diffusion barriers in integrated circuits.Whereas research on binary transition metal nitrides is mostly driven by technical and economic interests, the investigation on nitridometalates primarily focuses on exploration with respect to the development of new synthetic strategies and the design of new materials. Within this field of interest, especially the nitride chemistry of rare earth metals is still comparably undeveloped.Chemical bonding in binary nitrides varies from primarily salt‐like via covalent to metallic, whereas nitridometalates are best described as containing covalent complex anions [MxNy]z−with alkali, alkaline earth, or rare earth metal cations providing electroneutrality.

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Metal‐Rich Ternary Perovskite Nitrides

Niewa

2019

Eur J Inorg Chem

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Research interest in inverse perovskite nitrides, since the early beginnings in the 1940s has considerably intensified in recent years. Within the last decades exploration lead to a wide variety of new compounds, compositions and structural arrangements. Electronic properties of the novel materials span from insulating and semiconducting via semimetallic and metallic, depending on element combination. Similarly, magnetic properties qualify for various applications, according to frequently high Curie temperatures and saturation magnetizations, together with development of delicate magnetic structures and often occurring metamagnetic transitions, to give only few examples. This minireview is intended to give an overview on formation of such metal‐rich compounds with focus on chemical systems and crystal chemistry.

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First principles calculations on elasticity, electronic structure and bonding properties of antiperovskites ANTi3 (A=Al, In and Tl)

Cited by 9 publications

References 32 publications

Deformation Modes and Anisotropy of Anti-Perovskite Ti3AN (A = Al, In and Tl) from First-Principle Calculations

Deformation Modes and Anisotropy of Anti-Perovskite Ti3AN (A = Al, In and Tl) from First-Principle Calculations

Nitrides of Non‐Main Group Elements

Metal‐Rich Ternary Perovskite Nitrides

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