The structural and mechanical properties of CdN compound: A first principles study

Ateser, Engin; Özişik, H.; Çolakoğlu, Kemal; Deligöz, E.

doi:10.1016/j.commatsci.2011.06.002

Cited by 31 publications

(13 citation statements)

References 45 publications

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“…It is clear that the calculated elastic constants of RuAl2 with TiSi2-type structure are in good agreement with the previous theoretical results [31]. We suggest that the difference is attributed to the choice of functional [32,33]. Importantly, it is concluded that RuAl2 with four structures are mechanical stability at the ground state because the calculated elastic constants of these structures meet the Born stability criteria [34].…”

Section: (D))supporting

confidence: 83%

RuAl 2 : Structure, electronic and elastic properties from first-principles

Pan

2017

Materials Research Bulletin

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Section: (D))supporting

confidence: 83%

RuAl 2 : Structure, electronic and elastic properties from first-principles

Pan

2017

Materials Research Bulletin

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“…The C ij determine the response of the crystal to external forces characterized by the bulk modulus, Young's modulus, shear modulus, and Poisson's ratio and, therefore, play an important part in determining the stability and stiffness of the materials [47,48].…”

Section: Elastic Propertiesmentioning

confidence: 99%

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

et al. 2014

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The structural, mechanical, electronic, and optical properties of orthorhombic Bi 2 S 3 and Bi 2 Se 3 compounds have been investigated by means of first principles calculations. The calculated lattice parameters and internal coordinates are in very good agreement with the experimental findings. The elastic constants are obtained, then the secondary results such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, anisotropy factor, and Debye temperature of polycrystalline aggregates are derived, and the relevant mechanical properties are also discussed. Furthermore, the band structures and optical properties such as real and imaginary parts of dielectric functions, energy-loss function, the effective number of valance electrons, and the effective optical dielectric constant have been computed. We also calculated some nonlinearities for Bi 2 S 3 and Bi 2 Se 3 (tensors of elasto-optical coefficients) under pressure.

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“…[42][43][44] Naturally, the dynamically stability of a solid is examined by the phonon dispersion curves. [45][46][47] The thermodynamically stability of a solid is calculated by the formation enthalpy (ΔH), [48][49][50][51] which is given by:…”

Section: Models and Methodsmentioning

confidence: 99%

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

Pan

Chen

2020

Int J Energy Res

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Noble metal nanoparticles are attractive catalytic materials because of the excellent physical and chemical properties. However, the structural stability and hydrogenation mechanism of NiPt nanoparticle are not entirely unclear due to the structural feature. We apply the first-principles calculations to study the structure, mechanical and electronic properties of NiPt nanoparticle. In particular, the hydrogenation mechanism of NiPt is studied. Here, four nanoparticles (line, ladder, saw tooth and triangular) and three crystal structures (cubic and tetragonal) are considered. The calculated results show that the crystal NiPt is more thermodynamically stable than the nanoparticles. We first find that the NiPt with tetragonal structure (P4/mmm) is a stable phase among these crystal structures. The calculated lattice parameters of the tetragonal NiPt are a = 2.731 Å and c = 3.664 Å. In addition, the tetragonal structure is mechanically stable. In particular, it is found that the hydrogen (H) occupies the octahedral interstice site in comparison to the tetrahedral interstice site. Essentially, the hydrogenation behavior of NiPt is attributed to the strong hybridization between H and NiPt.

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The structural and mechanical properties of CdN compound: A first principles study

Cited by 31 publications

References 45 publications

RuAl 2 : Structure, electronic and elastic properties from first-principles

RuAl 2 : Structure, electronic and elastic properties from first-principles

Mechanical, electronic, and optical properties of Bi2S3 and Bi2Se3 compounds: first principle investigations

First‐principles investigation of the structure, mechanical and hydrogen adsorption behavior of NiPt nanoparticle

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