Structural and thermal properties of Fe3Al, Fe3AlC and hypothetical Fe3AlX (X=H, B, N, O) compounds: Ab initio and quasi-harmonic Debye modelling

Kellou, A.; Raulot, Jean‐Marc; Grosdidier, Thierry

doi:10.1016/j.intermet.2010.02.013

Cited by 14 publications

(3 citation statements)

References 29 publications

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“…Another first-principles study focused on thermodynamic stability and thermal properties of Fe

Al, Fe

AlC, and hypothetical Fe

AlX (X = H, B, N, O) compounds was published in Ref. [ 75 ]. Leaving aside the fact that the studied H concentration was also very high (20 at.%), the authors did not study H-loaded Fe

Al in the D0

structure in which Fe

Al crystallizes under ambient conditions.…”

Section: Introductionmentioning

confidence: 99%

The Effect of Hydrogen on the Stress-Strain Response in Fe3Al: An ab initio Molecular-Dynamics Study

2021

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We performed a quantum-mechanical molecular-dynamics (MD) study of Fe3Al with and without hydrogen atoms under conditions of uniaxial deformation up to the point of fracture. Addressing a long-lasting problem of hydrogen-induced brittleness of iron-aluminides under ambient conditions, we performed our density-functional-theory (DFT) MD simulations for T = 300 K (room temperature). Our MD calculations include a series of H concentrations ranging from 0.23 to 4 at. % of H and show a clear preference of H atoms for tetrahedral-like interstitial positions within the D03 lattice of Fe3Al. In order to shed more light on these findings, we performed a series of static lattice-simulations with the H atoms located in different interstitial sites. The H atoms in two different types of octahedral sites (coordinated by either one Al and five Fe atoms or two Al and four Fe atoms) represent energy maxima.Our structural relaxation of the H atoms in the octahedral sites lead to minimization of the energy when the H atom moved away from this interstitial site into a tetrahedral-like position with four nearest neighbors representing an energy minimum. Our ab initio MD simulations of uniaxial deformation along the ⟨001⟩ crystallographic direction up to the point of fracture reveal that the hydrogen atoms are located at the newly-formed surfaces of fracture planes even for the lowest computed H concentrations. The maximum strain associated with the fracture is then lower than that of H-free Fe3Al. We thus show that the hydrogen-related fracture initiation in Fe3Al in the case of an elastic type of deformation as an intrinsic property which is active even if all other plasticity mechanism are absent. The newly created fracture surfaces are partly non-planar (not atomically flat) due to thermal motion and, in particular, the H atoms creating locally different environments.

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“…Another first-principles study focused on thermodynamic stability and thermal properties of Fe

Al, Fe

AlC, and hypothetical Fe

AlX (X = H, B, N, O) compounds was published in Ref. [ 75 ]. Leaving aside the fact that the studied H concentration was also very high (20 at.%), the authors did not study H-loaded Fe

Al in the D0

structure in which Fe

Al crystallizes under ambient conditions.…”

Section: Introductionmentioning

confidence: 99%

The Effect of Hydrogen on the Stress-Strain Response in Fe3Al: An ab initio Molecular-Dynamics Study

2021

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“…En la misma tabla se muestran también los valores de a calculados junto con otros valores teóricos y experimentales obtenidos de la bibliografía. Para el AlFe 3 N, se observa una buena concordancia tanto con los valores experimentales [155,191] como teóricos [192][193][194][195] de otros autores, mientras que para el GaFe 3 N se encontró una buena relación entre el a calculado y el experimental [149,150], pero difiere levemente con el valor teórico publicado en [149]. En el caso del InFe 3 N, el a calculado es menor que el teórico obtenido en [113], pero más cercano a los valores experimentales publicados en [113,152].…”

Section: Estado Fundamental De Los Compuestos Mfe 3 N (M =Al Ga In)unclassified

“…Respecto al M f u , los valores obtenidos difieren considerablemente de los valores experimentales (Tabla 5.1), los cuales caracterizan a estos materiales como antiferromagnetos con un valor de M f u cercano a cero [113,115,149,191], mientras que los resultados teóricos reportan valores de M f u distintos de cero [113,156]. Teórico 3.7984 [192] 3.7900 [149] 3.9107 [113] 3.7715 [192] 3.7677 [193,194] 3.7150 [195] Experimental 3.7967 [155] 3.7974 [191] 3.8673 [113] 3.8026 [191] 3.8001 [149] 3.8788 [152] M f u (µ B /f u) 5.14 5.30 5.48…”

Section: Estado Fundamental De Los Compuestos Mfe 3 N (M =Al Ga In)unclassified

Estudio sobre las propiedades estructurales, electrónicas y magnéticas de materiales de interés tecnológico por medio de cálculos cuánticos

Rebaza¹,

Víctor²

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En la presente tesis, se estudiarán diferentes compuestos ternarios alternativos obtenidos a partir de la sustitución de ciertos átomos de Fe del γ′-Fe<sub>4</sub>N por otro átomo (M), como puede ser metales 3d, 4d o metales del bloque p de la Tabla Periódica. Con tal fin, se ha usado uno de los métodos teóricos más sofisticados y ampliamente utilizados en el estudio y/o caracterización de nuevos materiales, tal como lo son los cálculos de primeros principios, o ab-initio, basados en la Teoría de la Funcional Densidad. Estos modelos nos permitirá determinar el sitio preferencial de sustitución del átomo M en el compuesto γ′-Fesub>4</sub>N, calcular el parámetro de red de equilibrio, el módulo de bulk como también hacer una caracterización de las propiedades magnéticas e hiperfinas de estos compuestos ternarios.

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The impact of Mn and Al on the trapping and diffusion of hydrogen in γ-Fe: An atomistic insight

Das,

Chakraborty,

et al. 2024

International Journal of Hydrogen Energy

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Structural and thermal properties of Fe3Al, Fe3AlC and hypothetical Fe3AlX (X=H, B, N, O) compounds: Ab initio and quasi-harmonic Debye modelling

Cited by 14 publications

References 29 publications

The Effect of Hydrogen on the Stress-Strain Response in Fe3Al: An ab initio Molecular-Dynamics Study

The Effect of Hydrogen on the Stress-Strain Response in Fe3Al: An ab initio Molecular-Dynamics Study

Estudio sobre las propiedades estructurales, electrónicas y magnéticas de materiales de interés tecnológico por medio de cálculos cuánticos

The impact of Mn and Al on the trapping and diffusion of hydrogen in γ-Fe: An atomistic insight

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