Electronic structure and mechanical properties of Sc3AC (A = Al, Ga, In, Tl) and Sc3BN(B = Al, In): Ab-initio study

Kanchana, V.; Ram, Swetarekha

doi:10.1016/j.intermet.2011.12.014

Cited by 33 publications

(14 citation statements)

References 51 publications

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“…Another reliable approach is Cauchy pressure, which is defined as C p = C 12 -C 44 . The negative (positive) values of the Cauchy pressure show the brittle (ductile) nature of the compounds 28 . So, we cross-checked the obtained results with these norms.…”

Section: Resultsmentioning

confidence: 99%

Phase transition and elasticity of gallium arsenide under pressure

Güler

2014

Mat. Res.

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Geometry optimization calculations were performed for some structural, elastic and mechanical properties of gallium arsenide (GaAs) under pressures up to 25 GPa. On contrast to previous works, a recent Stillinger-Weber type potential was used for the first time to elaborate the pressure dependence aspects of GaAs. B3→B1 phase transition pressure was determined as 17 GPa. Pressure dependence of density, typical cubic elastic constants, bulk, shear, and Young moduli, Poisson ratio, elastic velocities, anisotropy parameter, Kleinman parameter, elastic anisotropy degree, and stability conditions of GaAs were also evaluated. Dverall, our results are satisfactory and can be helpful for future investigations of GaAs under pressure.

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Section: Resultsmentioning

confidence: 99%

Phase transition and elasticity of gallium arsenide under pressure

Güler

2014

Mat. Res.

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“…The elastic constants of material are of critical importance since they can provide valuable information about the bonding character and structural stability [21]. Here, elastic constants were calculated using a stress-strain approach based on the generalized Hooker's law.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

Elastic and thermodynamic properties of Mo2C polymorphs from first principles calculations

Liu

Jiang

Zhou

et al. 2015

Ceramics International

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“…Another index of ductility is Pugh's ratio [27] and a material behaves in a ductile manner, if G/B < 0.5, otherwise it should be brittle. The critical number which separates the ductile and brittle was found to be 0.57 [28]. Thus the value of 0.92 for Li 3 P thus indicates its brittle behavior.…”

Section: Elastic Propertiesmentioning

confidence: 84%

Theoretical investigation on Elastic, Thermodynamic and Optical Properties of Li<sub>3</sub>P Ionic Conductor

Hossain

Islam

2012

J. Sci. Res.

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The elastic, thermodynamic and optical properties of Li 3 P have been studied for the first time using the plane-wave ultrasoft pseudopotential technique which is based on the firstprinciples density functional theory (DFT) within generalized gradient approximation (GGA). The optimized lattice parameters, independent elastic constants, Young's modulus E, bulk modulus B, shear modulus G, Cauchy's pressure, Pugh's ductility index (G/B), and Poisson's ratio υ have been calculated and discussed. The temperature and pressure dependence of bulk modulus, Debye temperature, specific heats, and thermal expansion coefficient are all obtained through the quasi-harmonic Debye model with phononic effects for T = 0−1000 K and P = 0−35 GPa. The large reflectivity in the ultraviolet energy region between 7-13.4 eV indicates the material to be a good candidate as coating to avoid solar heating.

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Electronic structure and mechanical properties of Sc3AC (A = Al, Ga, In, Tl) and Sc3BN(B = Al, In): Ab-initio study

Cited by 33 publications

References 51 publications

Phase transition and elasticity of gallium arsenide under pressure

Phase transition and elasticity of gallium arsenide under pressure

Elastic and thermodynamic properties of Mo2C polymorphs from first principles calculations

Theoretical investigation on Elastic, Thermodynamic and Optical Properties of Li<sub>3</sub>P Ionic Conductor

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