FP-LAPW investigation of the structural, electronic and thermodynamic properties of Al3Ta compound

Boulechfar, R.; Meradji, H.; Chouahda, Z.; Ghémid, S.; Drablia, S.; Khenata, R.

doi:10.1142/s0217979214502440

Cited by 8 publications

(8 citation statements)

References 26 publications

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“…This is also the case for WZ ZnS under pressure, as seen in Figure 1. The minimum and maximum values of the density of WZ ZnS was found to be 4.08 g/cm 3 and 4.59 g/cm 3 for 0 GPa and 12 GPa, respectively, at zero temperature.…”

Section: Mixed Potential Parameters From Ref [20]mentioning

confidence: 88%

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Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Güler

2017

Crystals

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Abstract:We report for the first time the application of a mixed-type interatomic potential to determine the high-pressure elastic, mechanical, and phonon properties of wurtzite zinc sulfide (WZ-ZnS) with geometry optimization calculations under pressures up to 12 GPa. Pressure dependency of typical elastic constants, bulk, shear, and Young moduli, both longitudinal and shear wave elastic wave velocities, stability, as well as phonon dispersions and corresponding phonon density of states of WZ-ZnS were surveyed. Our results for the ground state elastic and mechanical quantities of WZ-ZnS are about experiments and better than those of some published theoretical data. Obtained phonon-related results are also satisfactory when compared with experiments and other theoretical findings.

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Section: Mixed Potential Parameters From Ref [20]mentioning

confidence: 88%

“…In addition, predicting good elastic and thermodynamic properties of materials is a necessary demand for present-day solid state science and industry. In particular, these properties at high pressure and temperature are important for the development of modern technologies [1][2][3][4][5].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Güler

2017

Crystals

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“…The calculated values of the lattice parameters a, b, c, the formation enthalpy (ΔH), volume at 0 GPa, and experimental and theoretical data studied by other researchers are listed in Table 1. This indicates that the calculated lattice constants are less than 1% of the theoretical allowable error from the experimental [27] and theoretical data [15,[28][29][30] . The ΔH of L1 2 -type γ´-Ni 3 X (X=Al, Ti, V, Nb) phases at 0 [15] , indicating that the feasibility of the calculation method and the simulative results are accurate.…”

Section: Structural Propertiesmentioning

confidence: 99%

Structural Stability, Elasticity, Thermodynamics and Electronic Structures of L12-Type Ni3X (X=Al, Ti, V, Nb) Phases Under External Pressure Condition

Chen

et al. 2021

Preprint

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In this paper, the impacts of external pressure on structural stability, elasticity, thermodynamics and relevant electronic structures of L12-type Ni3X (X=Al, Ti, V, Nb) phases were investigated using the first-principles methods. The lattice parameters(a,b,c) and volume(V) of the Ni3X phases decrease with increasing pressure. however, the elastic constants(Cij ), bulk modulus(B), shear modulus(G), and Young's modulus (E) increase. The calculated elastic constants indicate that the mechanical stability and ductility of Ni3X phases enhance with increasing pressure. The mechanical anisotropy of Ni3X phases are enhanced by the raised pressure. Electronic analysis shows that increase pressure makes Ni-d-orbital and X(X=Al, Ti, V, Nb) -d-orbital hybridization stronger and electron transfer increases. The sequence in regard to electron aggregation strength is Ni3Ti>Ni3Nb>Ni3V>Ni3Al. It is more directly reflected in the charge density difference maps. This is consistent with the analysis results of the enthalpy of formation(ΔH) and Debye temperature (ΘD).

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“…The calculated results revealed that the order of their structural stability can be arranged as D0 23 >D0 22 >L1 2 . Furthermore, Boulechfar R et al [ 24 ] conducted the investigation of the structural stability, electronic, and thermodynamic properties of Al 3 Ta intermetallic compound by using the full-potential linearized augmented plane wave (FP-LAPW) computational approach. The conclusion is that the total energy and the total density of states at the Fermi level indicate that the stability of D0 22 structure is better than that of D0 23 and L1 2 structures.…”

Section: Introductionmentioning

confidence: 99%

Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design

Zhang

Sun

et al. 2021

Materials

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The structural properties, elastic anisotropy, electronic structures and work function of D022-type Al3TM (TM = Sc, Ti, V, Y, Zr, Nb, La, Hf, Ta) are studied using the first-principles calculations. The results indicate that the obtained formation enthalpy and cohesive energy of these compounds are in accordance with the other calculated values. It is found that the Al3Zr is the most thermodynamic stable compound. The mechanical property indexes, such as elastic constants, bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, and Vickers hardness are systematically explored. Moreover, the calculated universal anisotropic index, percent anisotropy and shear anisotropic factors of D022-type Al3TM are analyzed carefully. It demonstrates that the shear modulus anisotropy of Al3La is the strongest, while that of Al3Ta is the weakest. In particular, the density of states at Fermi level is not zero, suggesting that these phases have metal properties and electrical conductivity. More importantly, the mechanisms of correlation between hardness and Young’s modulus are further explained by the work function. Finally, the experimental design proves that D022-Al3Ta has an excellent strengthening effect.

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FP-LAPW investigation of the structural, electronic and thermodynamic properties of Al₃Ta compound

Cited by 8 publications

References 26 publications

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Theoretical Analysis of Elastic, Mechanical and Phonon Properties of Wurtzite Zinc Sulfide under Pressure

Structural Stability, Elasticity, Thermodynamics and Electronic Structures of L12-Type Ni3X (X=Al, Ti, V, Nb) Phases Under External Pressure Condition

Exploration of D022-Type Al3TM(TM = Sc, Ti, V, Zr, Nb, Hf, Ta): Elastic Anisotropy, Electronic Structures, Work Function and Experimental Design

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