Site preference and effect of alloying on elastic properties of ternary<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi>B</mml:mi></mml:math>2 NiAl-based alloys

Ponomareva, A. V.; Isaev, É. I.; Vekilov, Yu. Kh.; Abrikosov, Igor A.

doi:10.1103/physrevb.85.144117

Cited by 57 publications

(27 citation statements)

References 60 publications

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“…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. Lattice parameters appear to be in agreement with those previously calculated [19,20]. The bulk modulus for Be 1-x Zn x S is 88.53-75.38 and 73.72 GPa.…”

Section: Electronic and Structural Propertiessupporting

confidence: 80%

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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

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 Propertiessupporting

confidence: 80%

“…[19]. B/G>1.75 means that the alloy is flexible; B/G<1.75 means that the alloy is brittle [20]. The alloy and bulk modulus (B) of which is larger is less compressible.…”

Section: Elastic 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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“…In transition metal alloys with cubic crystal structure d orbitals with different symmetry, t 2g and e g , have different spatial distributions. Ponomareva et al 35 suggested that preferential occupation of t 2g or e g orbitals leads to more directional bonding as compared to uniform occupation, as in Cu, which has a fully occupied d band. Thus, the materials with not fully occupied d bands should have a stronger covalent component in the bonding, and they should exhibit higher shear modulus values.…”

Section: Resultsmentioning

confidence: 99%

Elastic properties of fcc Fe-Mn-X(X=Cr, Co, Ni, Cu) alloys from first-principles calculations

et al. 2013

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The influence of the valence electron concentration of X in fcc Fe-Mn-X (X=Cr, Co, Ni, Cu) alloys on the elastic and magnetic properties has been studied by means of ab initio calculations for alloy element concentrations of up to 8 at. % X. We observe that Cu increases the bulk-to-shear modulus (B/G) ratio by 19.2%. Simultaneously magnetic moments of Fe and Mn increase strongly. The other alloying elements induce less significant changes in B/G. The trends in B/G may be understood by considering the changes in G induced by the variation in valence electron concentration (VEC). As the VEC is increased, more pronounced metallic bonds are formed, giving rise to smaller shear modulus values. The changes in magnetic moments may be explained by the magnetovolume effect. Alloys with smaller VEC as Fe-Mn exhibit a decrease in local magnetic moments and equilibrium lattice parameters, while alloys with larger VEC as Fe-Mn demonstrate an increase in local magnetic moments and equilibrium lattice parameters. These data provide the basis for the design of Mn-rich steels with enhanced elastic properties.

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“…The angular character of atomic bonding in materials can be characterized by the Cauchy pressure P C = (C 12 − C 44 ), 53 a phenomenological criterion that is often used for a prediction of brittle vs ductile behavior. 54,55 For brittle materials with strong degree of directional covalent bonds, the Cauchy pressure is negative. According to our calculations, TiN should be brittle at room temperature, in agreement with experiment.…”

Section: A Single-crystal Elastic Constantsmentioning

confidence: 99%

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

et al. 2013

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Elastic properties of cubic TiN are studied theoretically in a wide temperature interval. First-principles simulations are based on ab initio molecular dynamics (AIMD). Computational efficiency of the method is greatly enhanced by a careful preparation of the initial state of the simulation cell that minimizes or completely removes a need for equilibration and therefore allows for parallel AIMD calculations. Elastic constants C 11 , C 12 , and C 44 are calculated. A strong dependence on the temperature is predicted, with C 11 decreasing by more than 29% at 1800 K as compared to its value obtained at T = 0 K. Furthermore, we analyze the effect of temperature on the elastic properties of polycrystalline TiN in terms of the bulk and shear moduli, the Young's modulus and Poisson ratio. We construct sound velocity anisotropy maps, investigate the temperature dependence of elastic anisotropy of TiN, and observe that the material becomes substantially more isotropic at high temperatures. Our results unambiguously demonstrate the importance of taking into account finite temperature effects in theoretical calculations of elastic properties of materials intended for high-temperature applications.

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Site preference and effect of alloying on elastic properties of ternaryB2 NiAl-based alloys

Cited by 57 publications

References 60 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

Elastic properties of fcc Fe-Mn-X(X=Cr, Co, Ni, Cu) alloys from first-principles calculations

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

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Site preference and effect of alloying on elastic properties of ternaryB2 NiAl-based alloys

Cited by 57 publications

References 60 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

Elastic properties of fcc Fe-Mn-X(X=Cr, Co, Ni, Cu) alloys from first-principles calculations

Temperature dependence of TiN elastic constants fromab initiomolecular dynamics simulations

Contact Info

Product

Resources

About

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