The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

Luan, Xinghe; Qin, Hongbo; Liu, Fengmei; Dai, Zongbei; Yi, Yaoyong; Qi, Li

doi:10.3390/cryst8080307

Cited by 104 publications

(47 citation statements)

References 51 publications

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“…The calculated elastic constants are in accordance with the required mechanical stability condition C 44 ‐C 12 > 0, C 44 > 0, C 11 + 2C 12 > 0, C 12 < C 11. We have calculated the elastic constants and tried to explain more on calculated quantities. Young's modulus is defined as the ratio between the linear stress and strain.…”

Section: Structural Electronic and Magnetic Propertiesmentioning

confidence: 99%

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

Nabi

Gupta

2020

Int J of Quantum Chemistry

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Ferromagnetic rare-earth-based inverse perovskites Gd 3 AlX (X = B, N) are studied using hybrid functionals in the framework of density functional theory. Different exchange correlation potentials are employed to analyze the structural parameters and geometry of the materials. The spin polarization and band structure explain the metallic behavior of these materials with high values of magnetic moment. The calculated elastic constants specify all materials are ordered perovskite compounds, among which Gd 3 GaB, Gd 3 GaN, Gd 3 InN are brittle in nature while as Gd 3 InB is ductile in nature. The quasi-harmonic Debye model was used to predict the thermodynamic properties of the material. The analysis of thermoelectric properties viz. Seebeck coefficient, electronic and thermal conductivities at higher temperature has been carried out. To check the optoelectronic response of the material various optical properties have been calculated up to 14 eV photon energy range. The competent thermoelectric and optoelectronic properties with high value of magnetic moment and ductile character suggests the application in thermoelectric and electro-optic devices. K E Y W O R D S ductile, electronic structure, ferromagnetic, magnetic moment, optical absorption, Seebeck coefficient, specific heat, thermoelectric 1 | INTRODUCTIONThe increasing energy demands and environmental problem is a great challenge faced by the scientific community. Due to overuse of fossil fuels, it is necessary to find an alternate way of generation of electric energy and reduce the consumption of these fuels. Thermoelectric materials are promising candidates for transformation of waste heat into functional electric energy. So, thermoelectric is a promising technology for reducing the use of fossil fuels and hence provide a solution for energy crisis as well as environmental problems. [1][2][3] The exploitation of thermoelectric devices is limited due to their low performance, which is generally given by figure of merit ZT = S 2 σT κe + κ l ð Þ where each letter has its usual meaning. [4][5][6][7][8] Thus, the performance of thermoelectric materials can be improved by increasing the power factor (S 2 σ) and by controlling the thermal conductivity of a material. Various members of chalcogenides, skutterudites, clathrates, Heusler alloys have a greater potential towards the thermoelectric applications. [5,9] Among all thermoelectric materials perovskite materials have attracted many researchers due to their eco-friendly, high temperature stability, nontoxicity and environment friendly. [10][11][12] Perovskite oxides show astonishing properties that makes them important for various applications. [13] Finding new perovskites and tailoring of these materials for various properties have remained an active subject of research. The inverse perovskites, crystallizing in the antiperovskite type of structure, with the reverse occupancy of cations and anions, A 3 XY (A = metal; X = metalloid; Y = B, C, N, O), exhibit a growing variety of interesting physical properties s...

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Section: Structural Electronic and Magnetic Propertiesmentioning

confidence: 99%

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

Nabi

Gupta

2020

Int J of Quantum Chemistry

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“…Elastic constants can provide information on the stability, stiffness, brittleness, ductility, and anisotropy of a material [5,6]. They are essential parameters that correlate the microscopic properties to macroscopic mechanical properties.…”

Section: Estimation Of Elastic Modulimentioning

confidence: 99%

“…Mechanical stability (structural stiffness) of a material determines how much a material deforms under load. For the cubic crystal, the mechanical stability criteria is [6]: 11 12…”

Section: Estimation Of Elastic Modulimentioning

confidence: 99%

“…Poisson's ratio  defined as the ratio of transverse strain to the longitudinal strain is used to reflect the stability of the material against shear and provides information about the nature of the bonding forces [6]. The Poisson's ratio,  , can be computed using the formalism given as follows from the values of bulk and shear moduli [19,20]:…”

Section: Poisson's Ratio Intrinsic Hardness and Ductility Coefficientmentioning

confidence: 99%

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THE STUDY OF THE INFLUENCE OF CHEMICAL DISORDER ON MECHANICAL PROPERTIES OF BINARY ALLOYS OF THE TYPE AND (A = Au; Ag) USING COMPUTER MODELING

Desta¹,

Timoshenko²

2020

Voronezh Scientific-Technical Bulletin

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In this work, computer simulations of binary alloys of nickel with gold and silver were performed using the Sutton-Chen mathematical model. The simulation was conducted using the general lattice program (GULP) software package [9]. For the alloys, a simulation of ordered and chemically disordered structures were carried out. Elastic moduli, Poisson’s ratio, intrinsic hardness and ductility coefficient were estimated for both ordered and disordered structures. The influence of chemical disorder on the mechanical properties of the alloys was estimated. An attempt was made to assess the significance of the ratio of nickel in the alloys to their mechanical properties. The study found that the influence of chemical disorder on all studied mechanical properties of the metals is significant. In particular, the influence is much higher in shear modulus, on the elastic constant , intrinsic hardness and coefficient of ductility.

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“…Once the elastic constants were achieved, the elastic moduli (i.e., bulk modulus (B) and shear modulus (G)) could be computed by means of the Voigt-Reuss-Hill (VRH) method [43]. In cubic structures, the equations are exhibited as [44][45][46]:…”

Section: Elastic Propertiesmentioning

confidence: 99%

Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

Chen

Geng

et al. 2019

Crystals

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The effects of refractory metals on physical and thermodynamic properties of X3Ir (X = Ti, V, Cr, Nb and Mo) compounds were investigated using local density approximation (LDA) and generalized gradient approximation (GGA) methods within the first-principles calculations based on density functional theory. The optimized lattice parameters were both in good compliance with the experimental parameters. The GGA method could achieve an improved structural optimization compared to the LDA method, and thus was utilized to predict the elastic, thermodynamic and electronic properties of X3Ir (X = Ti, V, Cr, Nb and Mo) compounds. The calculated mechanical properties (i.e., elastic constants, elastic moduli and elastic anisotropic behaviors) were rationalized and discussed in these intermetallics. For instance, the derived bulk moduli exhibited the sequence of Ti3Ir < Nb3Ir < V3Ir < Cr3Ir < Mo3Ir. This behavior was discussed in terms of the volume of unit cell and electron density. Furthermore, Debye temperatures were derived and were found to show good consistency with the experimental values, indicating the precision of our calculations. Finally, the electronic structures were analyzed to explain the ductile essences in the iridium compounds.

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The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

Cited by 104 publications

References 51 publications

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

THE STUDY OF THE INFLUENCE OF CHEMICAL DISORDER ON MECHANICAL PROPERTIES OF BINARY ALLOYS OF THE TYPE AND (A = Au; Ag) USING COMPUTER MODELING

Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

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The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

Cited by 104 publications

References 51 publications

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd3XY (X = Ga, In and Y = B, N)

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd3XY (X = Ga, In and Y = B, N)

THE STUDY OF THE INFLUENCE OF CHEMICAL DISORDER ON MECHANICAL PROPERTIES OF BINARY ALLOYS OF THE TYPE AND (A = Au; Ag) USING COMPUTER MODELING

Insight into Physical and Thermodynamic Properties of X3Ir (X = Ti, V, Cr, Nb and Mo) Compounds Influenced by Refractory Elements: A First-Principles Calculation

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Product

Resources

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Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)

Effect of variation of metal and non‐metal elements on various properties of rare‐earth‐based inverse perovskites Gd₃XY (X = Ga, In and Y = B, N)