Influence of alloying on the thermodynamic stability of FeAl B2 phase

Fuks, David; Strutz, Angelica; Kiv, Arnold E.

doi:10.1016/j.intermet.2005.11.020

Cited by 14 publications

(2 citation statements)

References 26 publications

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“…The Density Functional Theory (DFT) has been applied [29][30][31][32][33][34][35], and the mixing energy for the Ni 12 P 5 + Li system has been calculated as well as the spatial distribution of differential electron density (DED) and the Density of States (DOS) for the system. The software package WIEN2k-09.2 [36] was used for the electronic structure calculations.…”

Section: Metallic Nanowires In Crystal Channels (Li In Ni 12 P 5 )mentioning

confidence: 99%

Structural Channels as Natural Tracks in Crystal

Fuks

Kiv

Fink

2012

NATO Science for Peace and Security Series B: Physics and Biophysics

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It has been shown that filling the parallel structural channels in crystals with metal ions may lead in some cases to the creation of new electronic materials with metallic nanowires in a solid matrix. It is expected that such material should exhibit effects similar to the earlier developed "TEMPOS" structures (which are electronic devices that consist of metal nanoparticle-filled etched tracks in oxide layers on Si substrates) however, greatly reduced in scale. These structures are, therefore, considered as useful additions to nano-electronics. Density Functional Theory (DFT) is applied to demonstrate that Li nanowires can be incorporated into structural channels of Ni 12 P 5 crystal under thermodynamic conditions of crystal growth. Ab initio calculations of electronic states in the system Ni 12 P 5 + Li have been carried out.

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Section: Metallic Nanowires In Crystal Channels (Li In Ni 12 P 5 )mentioning

confidence: 99%

Structural Channels as Natural Tracks in Crystal

Fuks

Kiv

Fink

2012

NATO Science for Peace and Security Series B: Physics and Biophysics

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“…[4] Knowledge of the site occupancies of different species in these ternary compounds is important because it influences the bonding characteristics and consequently the mechanical properties. Recently, first-principles methods have been developed for quantitative calculations of atomic ordering processes for high-temperature ordered intermetallics and disordered alloy, [5][6][7] providing valuable information and important explanations for experimental observations. However, because of the size limit, it is often not possible to investigate material behaviors using only first-principles calculations.…”

Section: Introductionmentioning

confidence: 99%

Effects of 3d Transition Metal Elements in the B2-FeAl Structure

Chen

Tang

Long

2011

Metall Mater Trans A

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Based on the Chen-Mo¨bius lattice inversion and a series of pseudopotential total energy curves, a parameter-free method was used to derive Fe(Al)-X (where X = Co, Cr, Cu, Mn, Ni, Sc, Ti, V, and Zn) interatomic potentials to study the effects of 3d transition metal elements substituting Fe or Al atoms in the B2-FeAl structure. Through molecular dynamics, the site preference of each type of defect was determined by comparing total energy calculations. The changes in lattice parameters and bulk modulus associated with the presence of defects in the FeAl matrix were also studied. The results are compared, when available, with experimental data and other theoretical results.

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Ab initio study of the anomalous volume-composition dependence in Fe–Al alloys

Friák

Neugebauer

2010

Intermetallics

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Influence of alloying on the thermodynamic stability of FeAl B2 phase

Cited by 14 publications

References 26 publications

Structural Channels as Natural Tracks in Crystal

Structural Channels as Natural Tracks in Crystal

Effects of 3d Transition Metal Elements in the B2-FeAl Structure

Ab initio study of the anomalous volume-composition dependence in Fe–Al alloys

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