Electronic properties of the A-15 Nb-based intermetallics Nb3(Os,Ir,Pt,Au)

Paduani, C.

doi:10.1016/j.ssc.2007.07.030

Cited by 9 publications

(4 citation statements)

References 36 publications

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“…Table 1 summarized the results of first-principle calculations of the structural properties, together with available experimental and theoretical values [48][49][50] for comparison. Calculated values of lattice parameters are in excellent agreement with those found in previous studies [48][49][50]. It is seen that the lattice constant and the cell volume increases slightly as one move from Os to Au.…”

Section: Structural Propertiesmentioning

confidence: 99%

“…The unit cell consists of two formula units (Z = 2) and 8 atoms. Table 1 summarized the results of first-principle calculations of the structural properties, together with available experimental and theoretical values [48][49][50] for comparison. Calculated values of lattice parameters are in excellent agreement with those found in previous studies [48][49][50].…”

Section: Structural Propertiesmentioning

confidence: 99%

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Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

et al. 2018

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Structural, elastic and electronic band structure properties of A-15 type Nb-based intermetallic compounds Nb 3 B (B = Os, Pt, Au) have been revisited using first principles calculations based on the density functional theory (DFT). All these show excellent agreement with previous reports. More importantly, electronic bonding, charge density distribution and Fermi surface features have been studied in detail for the first time. Vickers hardness of these compounds is also studied. The Fermi surfaces of Nb 3 B contain both holeand electron-like sheets, the features of which change systematically as one move from Os to Au. The electronic charge density distribution implies that Nb 3 Os, Nb 3 Pt and Nb 3 Au have a mixture of ionic and covalent bondings with a substantial metallic contribution. The charge transfer between the atomic species in these compounds has been explained via the Mulliken bond population analysis and the Hirshfeld population analysis. The bonding properties show a good correspondence to the electronic band structure derived electronic density of states (DOS) near the Fermi level. Debye temperature of Nb 3 B (B = Os, Pt, Au) have been estimated from the elastic constants and show a systematic behavior as a function of the B atomic species. We have discussed implications of the results obtained in this study in details in this paper.

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Section: Structural Propertiesmentioning

confidence: 99%

Section: Structural Propertiesmentioning

confidence: 99%

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

et al. 2018

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“…Paduani and Kuhnen [18] studied the band structure and Fermi surface of V 3 Ir using the FP-LAPW method, and discussed Knight shift behavior in the compound. Paduani et al [19] reported the electronic properties of Nb 3 Ir via FP-LAPW calculations. Nevertheless, to our knowledge, the elastic and thermodynamic properties of X 3 Ir (X = Ti, V, Cr, Nb and Mo) intermetallics have rarely been discussed.…”

Section: Introductionmentioning

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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“…Moreover, Au-Pd alloy can be used as solder, hydrogen purifying materials and catalyst materials. However, the current Au-Pd alloy has a series of disadvantages such as low resistivity, low heat resistance, unstable arc erosion resistance, poor wettability and low catalytic efficiency and so on [14][15][16][17][18][19][20] . For the reason given above, we calculated Au-Pd-Zr ternary phase diagram and predicted the probable phases in Au-Pd-Zr ternary system by multi-phase equilibrium thermodynamic calculation software-Pandat.…”

Section: Introductionmentioning

confidence: 99%

Recent Research on Ternary Phase Diagram of Gold Alloy

Zhuang

Xie

Liu

et al. 2013

AMR

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phase diagram is known as Maps of Materials Science. However, the existing precious metal phase diagrams are far from able to meet the needs of the development of the precious metal materials science and technology. In this paper, the recent research achievements of Au-Ag-Y ternary phase diagram by experimental method and Au-Pd-Zr ternary phase diagram by multi-phase equilibrium thermodynamic calculation software were introduced.

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Electronic properties of the A-15 Nb-based intermetallics Nb3(Os,Ir,Pt,Au)

Cited by 9 publications

References 36 publications

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

Physical properties of niobium-based intermetallics (Nb3B; B = Os, Pt, Au): a DFT-based ab-initio study

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

Recent Research on Ternary Phase Diagram of Gold Alloy

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