First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure

Zhai, Hongcun; Li, Xiaofeng; Du, Junyi

doi:10.2320/matertrans.m2011373

Cited by 56 publications

(17 citation statements)

References 30 publications

(16 reference statements)

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“…The experimental and theoretical results are shown in Table 3 [17,18]. Lattice parameters for Be 1-x Zn x S alloys have been explored as 5.02 for x=0.25, 4.31-4.31 and 3.63 for x=0.5 and 5.35 Å for x= 0.75, respectively.…”

Section: Electronic and Structural Propertiesmentioning

confidence: 99%

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

Gültekin¹,

Pashaei²,

Khan³

et al. 2015

Int. J. CMEM

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Structural, optical and electronic properties and elastic constants of Be 1-x Zn x S alloys have been studied by employing the commercial code Castep based on density functional theory. The generalized gradient approximation and local density approximation were utilized as exchange correlation. Using elastic constants for compounds, bulk modulus, band gap, Fermi energy and Kramers-Kronig relations, dielectric constants and the refractive index have been found through calculations. Apart from these, X-ray measurements revealed elastic constants and Vegard's law. It is seen that results obtained from theory and experiments are all in agreement.

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Section: Electronic and Structural Propertiesmentioning

confidence: 99%

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

Gültekin¹,

Pashaei²,

Khan³

et al. 2015

Int. J. CMEM

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“…Since the weight order of the element X in the Ba3X2S7 compounds changes to Hf > Zr > Ti, the Debye temperature values have been obtained as Ba 3 Hf 2 S 7 <Ba 3 Zr 2 S 7 <Ba 3 Ti 2 S 7 . The elastic anisotropies for the teragonal structure are defined as A 1 ¼ A 2 ¼ 4C 44 /(C 11 þ C 33 À 2C 13 ) and A 3 ¼ 2C 66 /(C 11 À C 12 ) whereas the percentage of anisotropy in the compression and shear are defined [35,36]. While showing 0% value isotropy, 100% value indicates elastic anisotropy.…”

Section: Resultsmentioning

confidence: 99%

Strain effects and electronic structures of narrow band P-R ferroelectrics: First principles calculation

et al. 2019

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In the present work, the structural, mechanical, electronic and optical properties of the Ruddlesden-Popper(RP) Ba 3 X 2 S 7 (X ¼ Zr, Hf, Ti) sulfides compounds have been investigated by means of first principles calculations. The generalized gradiend approximation has been used for modeling exchange-correlation effects. It has been observed that the calculated lattice parameters are in good agreement with the experimental values. Bulk modulus, shear modulus, Young's modulus Poisson's ratio, and Poisson's ratio from the calculated elastic constants for Ba 3 Zr 2 S 7 , Ba 3 Hf 2 S 7 , and Ba 3 Ti 2 S 7 compounds, respectively have been obtained. The obtained electronic band structure for Ba 3 Zr 2 S 7 and Ba 3 Hf 2 S 7 compounds are semiconductor in nature, and the Ba 3 Ti 2 S 7 compound also is metallic. Based on the obtained electronic structures, we further calculated the frequency-dependent dielectric function and other optical functions along the x-and z-axes. ARTICLE HISTORY

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“…Besides, the relation C 44 < C 66 for RNi 2 B 2 C (R=Y, Lu) predicts that the [100](001) shear is expected to be relatively easy in comparison with the [100](010) shear in the whole range of pressure. Moreover, the elastic stability criterion for a tetragonal crystal under isotropic pressure is as follows [25,41,42]:…”

Section: Resultsmentioning

confidence: 99%

First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure

Liu

Wang

et al. 2017

Crystals

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Abstract:The pressure effects on the lattice parameters and elastic constants of the tetragonal RNi 2 B 2 C (R=Y, Lu) are investigated by means of the first principles. The predicted lattice constants and elastic constants of YNi 2 B 2 C and LuNi 2 B 2 C at 0 GPa agree well with the available data. By the elastic stability criteria under isotropic pressure, it is predicted that YNi 2 B 2 C and LuNi 2 B 2 C with tetragonal structure are not mechanically stable above 93 GPa and 50 GPa, respectively. Pugh's modulus ratio, Poisson's ratio, Vickers hardness, elastic anisotropy and Debye temperature of YNi 2 B 2 C in the pressure range of 0-100 GPa and LuNi 2 B 2 C in the pressure range of 0-60 GPa are further investigated. It is shown that the ductility and Debye temperature of tetragonal RNi 2 B 2 C (R=Y, Lu) increase with increasing pressure, and LuNi 2 B 2 C is more ductile and lower Debye temperature than YNi 2 B 2 C under different pressures.

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First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure

Cited by 56 publications

References 30 publications

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

Strain effects and electronic structures of narrow band P-R ferroelectrics: First principles calculation

First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure

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First-Principles Calculations on Elasticity and Anisotropy of Tetragonal Tungsten Dinitride under Pressure

Cited by 56 publications

References 30 publications

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be1–XZnXS alloys depending on vegard’s law

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be1–XZnXS alloys depending on vegard’s law

Strain effects and electronic structures of narrow band P-R ferroelectrics: First principles calculation

First Principles Study on Structure Stability and Mechanical Properties of YNi2B2C and LuNi2B2C under Pressure

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Product

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DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law

DFT and X-RAY study of structural, electronic, elastic and optical properties in Be_1–XZn_XS alloys depending on vegard’s law