Structural, electronic and elastic properties of the Laves phases WFe2, MoFe2, WCr2 and MoCr2 from first-principles

Lv, Z.Q.; Zhang, Z.F.; Zhang, Q.; Wang, Z.H.; Sun, Shuhui; Fu, Weijie

doi:10.1016/j.solidstatesciences.2016.03.012

Cited by 27 publications

(13 citation statements)

References 40 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It has been observed that Fe-Mo can form a crystal structure with the composition MoFe 2 belonging to the space group P63/mmc [ 110 ]. An earlier study in the literature explored Laves phases, including MoFe 2 with the configuration [ 102 ].…”

Section: Methodsmentioning

confidence: 99%

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

et al. 2023

View full text Add to dashboard Cite

Ferritic-martensitic steels, such as T91, are candidate materials for high-temperature applications, including superheaters, heat exchangers, and advanced nuclear reactors. Considering these alloys’ wide applications, an atomistic understanding of the underlying mechanisms responsible for their excellent mechano-chemical properties is crucial. Here, we developed a modified embedded-atom method (MEAM) potential for the Fe-Cr-Si-Mo quaternary alloy system—i.e., four major elements of T91—using a multi-objective optimization approach to fit thermomechanical properties reported using density functional theory (DFT) calculations and experimental measurements. Elastic constants calculated using the proposed potential for binary interactions agreed well with ab initio calculations. Furthermore, the computed thermal expansion and self-diffusion coefficients employing this potential are in good agreement with other studies. This potential will offer insightful atomistic knowledge to design alloys for use in harsh environments.

show abstract

Section: Methodsmentioning

confidence: 99%

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

et al. 2023

View full text Add to dashboard Cite

show abstract

“…The anisotropy in elastic properties might be estimated using various anisotropy indexes and factors. 45,48 Among them, the universal anisotropy index (A U ) 49 was utilized to quantify the single crystalline elastic anisotropy. A U showed the degree of anisotropy of materials, and the crystal with a zero value of A U was isotropic.…”

Section: Mechanical Propertiesmentioning

confidence: 99%

First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO₄)₃ (A = C₆H₁₄N₂²⁺, C₄H₁₂N₂²⁺, C₆H₁₄N₂O²⁺; M = Na⁺, K⁺)

Xiao

2022

RSC Adv.

View full text Add to dashboard Cite

show abstract

“…In calculating elastic anisotropy, more information about a material will result such as micro-cracks, phase transformation, precipitation and dislocation dynamics [23]. The elastic anisotropy (A) assist to distinguish the micro-cracks in different materials [24][25][26] and can be understood by calculating the anisotropic factor (A) for cubic structures as follows:…”

Section: Elastic Anisotropymentioning

confidence: 99%

Computational Study of A15 Ru-Based Alloys for High-Temperature Structural Applications

Mnisi¹,

Benecha²,

Tibane³

2022

Ruthenium - An Element Loved by Researchers

View full text Add to dashboard Cite

The structural, magnetic, electronic and elastic properties of A15 X3Ru (X = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn) binary alloys are investigated using first-principles density functional theory (DFT) methods. Ru-based alloys have attracted remarkable research interest due to their unique properties, which make them suitable for high-temperature structural applications. In this chapter, the properties of several A15 Ru-based alloys are investigated in order to select the best suitable alloy/s for aerospace application. Heats of formation are calculated to determine the thermodynamic stability of the materials. Knowledge of the values of elastic constants is essential for understanding the mechanical properties of the materials. From our calculated elastic constants, the bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, melting temperature, anisotropic factor and the ratio B/G are determined. The electronic density of states are calculated and discussed. Lastly, the magnetic properties of A15 X3Ru alloys are studied. Thermodynamically stable Mn3Ru possesses high-magnetic moment compared to other X3Ru alloys, these results could pave way to experimental realization (synthesis) of Mn3Ru material.

show abstract

Structural, electronic and elastic properties of the Laves phases WFe2, MoFe2, WCr2 and MoCr2 from first-principles

Cited by 27 publications

References 40 publications

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO₄)₃ (A = C₆H₁₄N₂²⁺, C₄H₁₂N₂²⁺, C₆H₁₄N₂O²⁺; M = Na⁺, K⁺)

Computational Study of A15 Ru-Based Alloys for High-Temperature Structural Applications

Contact Info

Product

Resources

About

Structural, electronic and elastic properties of the Laves phases WFe2, MoFe2, WCr2 and MoCr2 from first-principles

Cited by 27 publications

References 40 publications

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

A Modified Embedded-Atom Method Potential for a Quaternary Fe-Cr-Si-Mo Solid Solution Alloy

First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO4)3 (A = C6H14N22+, C4H12N22+, C6H14N2O2+; M = Na+, K+)

Computational Study of A15 Ru-Based Alloys for High-Temperature Structural Applications

Contact Info

Product

Resources

About

First-principles study on the mechanical and electronic properties of energetic molecular perovskites AM(ClO₄)₃ (A = C₆H₁₄N₂²⁺, C₄H₁₂N₂²⁺, C₆H₁₄N₂O²⁺; M = Na⁺, K⁺)