Electron theoretical investigation of the stability of the B2-TiFe compound

Gonzales-Ormeño, Pablo Guillermo; Schön, Cláudio Geraldo

doi:10.1016/j.jallcom.2008.02.044

Cited by 10 publications

(9 citation statements)

References 38 publications

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“…In addition, the optimized structural parameters of titanium alloys accompany the previous values that are listed in Table . Comparing these data, the values we calculated are in good agreement with the previous data, indicating that the calculated method we used is appropriate. Furthermore, it is worth noting that the calculated density has a special rule.…”

Section: Resultssupporting

confidence: 87%

“…There are nine pictures showing the different crystal structures, where the Fe, Si, and Ti atoms are represented by the corresponding purple, yellow, and gray balls, respectively. In addition, the optimized structural parameters of titanium alloys accompany the previous values that are listed in Table 1. Comparing these data, the values we calculated are in good agreement with the previous data, [14,[22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38] indicating that the calculated method we used is appropriate. Furthermore, it is worth noting that the calculated density has a special rule.…”

Section: Structural Propertiessupporting

confidence: 87%

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The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations

Hong

Zeng

et al. 2019

Physica Status Solidi (b)

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Herein, first‐principles calculations with density functional theory are used to investigate the structural, mechanical, and electronic properties of Fe–Si–Ti alloys, aiming to study the effects of Si and Fe in titanium alloys. The calculated lattice parameters are in good agreement with previous data. Alloying with Si/Fe can produce more brittle/ductile materials, due to the weaker/stronger metallic bonds. Furthermore, the effect of alloying with Si and Fe on the anisotropic properties is negligible. The increasing range of Debye temperatures by alloying with Si is greater than that by alloying with Fe. The capacity of Si to enhance the interatomic bonding force is greater than that of Fe due to the stronger covalent bonds. Similarly, the charge density reflects that the capacity of Si to enhance the interatomic bonding force is better than that of Fe for titanium alloys. In addition, the metallic conductivity of these alloys is verified, with there being no gaps at the Fermi level. The localization of electrons in the SiTi alloy is observed to be relatively strong around the Fermi level. In addition, the amplitude of the top of the valence band and the bottom of the conduction band is smooth, showing great effective mass.

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Section: Resultssupporting

confidence: 87%

Section: Structural Propertiessupporting

confidence: 87%

The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations

Hong

Zeng

et al. 2019

Physica Status Solidi (b)

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“…The present CVM calculations were performed in a grand canonical ensemble with the set of effective chemical potentials m A ; m B ; m C and the effective grand potential UðT; Vfm i gÞ, whereby the CVM equations were solved by the Natural Iteration Method (NIM) [42]. This whole procedure is described in detail elsewhere [43]. Vibrational effects on the thermodynamics were neglected.…”

Section: Cluster Variation Methods (Cvm) For Ternary Phase Diagram Calmentioning

confidence: 99%

“…The comparisons with previously published data for some binary and ternary compounds are also included in Table 2. In the binary systems FeeAl and FeeTi the differences in the formation energies values is slight, this is mainly due to small changes in the algorithms in different versions of the WIEN package [43]. For the binaries AleTi and AleNb the differences increase but the ground states are in both cases the same ones.…”

Section: Ternary Ground Statesmentioning

confidence: 99%

“…Table 3 Exchange energies corresponding to pair interactions calculated from the DE f values of the binary systems in Table 2. Table 3 shows the exchange energies calculated from the formation energies of the binary systems in Table 2 [43]. These values show that the pairs FeeAl and Fe-X (Ti, V or Nb) tend to attract among them but, the FeeNb pairs are less attractive than FeeTi or FeeV pairs.…”

Section: Finite Temperature Phase Diagramsmentioning

confidence: 99%

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Combined ab initio and experimental study of A2 + L21 coherent equilibria in the Fe–Al–X (X = Ti, Nb, V) systems

et al. 2011

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Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo–Fe as a test case

Sodré

Garcia

Assali

et al. 2012

Physica Status Solidi (b)

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Ab initio electronic structure calculations, within the Kohn–Sham scheme of the density functional theory, are often considered reliable and a powerful tool to provide ground state information on intermetallic compounds. More recently, it has been used in multi‐scale intermetallic phase diagram calculations with particular importance when experimental data is lacking. In spite of this recent success, they rely on basic choices of the computational solution of the complicated quantum mechanical problem. Therefore, the calculated phase diagrams may depend on these choices. Here, we concentrate on the influence of some methodological aspects of the ab initio calculations on the resulting phase diagram, for a given statistical mechanics approach. We use the Full Potential‐Linear Augmented Plane Wave and the Projector Augmented Wave Methods to perform electronic structure calculations combined with the cluster variation method in the irregular tetrahedron approximation to calculate the BCC Mo–Fe phase diagram. It is shown that all calculated phase diagrams present similar qualitative features (an asymmetric miscibility gap), but quantitative variations are found depending on some of the basic assumptions adopted for the electronic structure calculations. Based on these results, a “natural” accuracy of the order of ± 1 kJ mol−1 can be estimated for ab initio compound formation energies.

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Electron theoretical investigation of the stability of the B2-TiFe compound

Cited by 10 publications

References 38 publications

The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations

The Effects of Fe and Si Elements on Structural, Mechanical, and Electronic Properties of an Fe–Si–Ti System by First‐Principles Calculations

Combined ab initio and experimental study of A2 + L21 coherent equilibria in the Fe–Al–X (X = Ti, Nb, V) systems

Intrinsic uncertainty on ab initio phase diagram and compound formation energy calculations: BCC Mo–Fe as a test case

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