Static and dynamic tight-binding simulations of the binary NbMo and CuZr alloys

Lekka, Ch.E.; Papaconstantopoulos, D. A.; Mehl, Michael J.; Finkenstadt, Daniel; Evangelakis, G.A.

doi:10.1016/j.jallcom.2008.07.219

Cited by 3 publications

(7 citation statements)

References 16 publications

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“…The electronic band structure of MoTa has similar characteristics to the bands of MoNb. The general trends of the MoNb electronic band structure are consistent with the earlier work [12]. The calculated electronic structures clearly show the metallic nature of both materials.…”

Section: Resultssupporting

confidence: 89%

“…This work 3.235 220.9 3.75 FP-LAPW [1] 3.235 225 -TB [12] 3.17 227.8 -LAPW [12] 3.17 --Exp. [9] 3.213 -directions.…”

Section: Monbmentioning

confidence: 99%

“…The importance of these alloys is due to their high strength, good corrosion resistance and high melting temperature properties. Therefore, a number of studies have been performed on the structural [1][2][3][4][5][6][7][8][9], electrical [10,11], electronic [12][13][14], elastic [15][16][17][18], thermodynamic [19][20][21][22][23][24], corrosion [25,26] and phonon [27][28][29] properties of MoTa as well as MoNb alloys. Very recently, the electronic and dynamic properties of MoNb have been investigated by Lekka et al [12] using the NRL-tight binding method.…”

Section: Introductionmentioning

confidence: 99%

“…Therefore, a number of studies have been performed on the structural [1][2][3][4][5][6][7][8][9], electrical [10,11], electronic [12][13][14], elastic [15][16][17][18], thermodynamic [19][20][21][22][23][24], corrosion [25,26] and phonon [27][28][29] properties of MoTa as well as MoNb alloys. Very recently, the electronic and dynamic properties of MoNb have been investigated by Lekka et al [12] using the NRL-tight binding method. Theoretically, de Coss et al [1] have also studied the structural and electronic properties of MoTa and MoNb in B2 structure using the full potential-linearized augmented plane-wave (FLAPW) method.…”

Section: Introductionmentioning

confidence: 99%

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Structural, electronic and phonon properties of MoTa and MoNb: a density functional investigation

et al. 2010

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First-principles calculations were performed to investigate the structural, electronic and phonon properties of MoTa and MoNb in the CsCl (B2) phase. The calculated lattice constants, static bulk modulus and first-order pressure derivative of the bulk modulus are in good agreement with available experimental data and previous theoretical predictions. Electronic band structures and partial and total densities of states have been derived for MoTa and MoNb. The band structures show metallic character; the conductivity is mostly governed by Mo-4d and Ta-5d (Nb-4d) states. A linear-response approach to the density functional theory is used to derive phonon dispersion curves and the density of states for MoTa and MoNb. Zone centre optical phonon modes of MoTa and MoNb are found to be at 6.46 and 7.24 THz, respectively.

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Section: Resultssupporting

confidence: 89%

“…This work 3.235 220.9 3.75 FP-LAPW [1] 3.235 225 -TB [12] 3.17 227.8 -LAPW [12] 3.17 --Exp. [9] 3.213 -directions.…”

Section: Monbmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Structural, electronic and phonon properties of MoTa and MoNb: a density functional investigation

et al. 2010

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“…The form of the NRL-TB parameters allows excellent transferability to different crystal structures and atomic configurations, and has been successfully applied to examine various structural, electronic, energetic and dynamical properties of many transition and noble metals, [5][6][7][8][9][10][11][12][13][14][15][16][17][18] semimetals, 19 heavy metals, 20 semiconductors, [21][22][23] alloys, [24][25][26][27] , carbon nanostructures, [28][29][30] and metal oxides [31][32][33] , etc. In particular, NRL-TB Hamiltonians have been previously developed for all the transition metals, except for column IIB.…”

Section: Introductionmentioning

confidence: 99%

Tight-binding study of hcp Zn and Cd

et al. 2011

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We have developed tight-binding Hamiltonians for the hcp transition metals zinc and cadmium based on the Naval Research Laboratory Tight-Binding (NRL-TB) method.The Hamiltonians have a nonorthogonal basis and are derived by fitting to band structures and total energies of first-principles linearized augmented plane wave calculations. We have applied this approach to compute the ground state behavior, phase stability, band structures, densities of states, elastic moduli, and phonon frequencies for both Zn and Cd, and have found good agreement with available experimental and theoretical data in most cases. This approach also enables us to perform large-scale molecular dynamics simulations to calculate the vacancy formation energies, atomic mean square displacements and coefficients of thermal expansion, at a small fractional cost of computational times compared with first-principles techniques. PACS number(s): 71.15. Ap, 71.15.Nc, 71.15.Pd 2

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