Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study

Al-Zoubi, Noura; Li, Xiaoqing; Schönecker, Stephan; Johansson, Börje; Vitos, Levente

doi:10.1088/0031-8949/89/12/125702

Cited by 7 publications

(4 citation statements)

References 31 publications

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“…The chemical substitution disorder was treated via the coherent-potential approximation (CPA) [41,42]. The CPA approximation allows to treat random alloys within the single-site approximation with high accuracy [43][44][45][46]. The electrostatic correction to the single-site coherent-potential approximation was described using the screened impurity model [47] with screening parameter of 0.9.…”

Section: Computational Detailsmentioning

confidence: 99%

First-principles study of the phase stability and elastic properties of TiVNbMoM (M = Al, Sc, Ni and Cu) high entropy alloys

Al-Zoubi

2023

Phys. Scr.

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The ab initio exact muffin-tin orbitals (EMTO) method in combination with the coherent potential approximation (CPA) were used to study the influence of alloying elements M = Al, Sc, Ni and Cu on the phase stability, lattice constants, elastic constants, polycrystalline elastic moduli and electronic structure of equiatomic and non-equiatomic TiVNbMoM refractory high entropy alloys. The agreement between our results and the available experimental and theoretical data is quite good. It was found that the equiatomic systems are stable in the body-centered cubic (bcc) structure. Alloying elements decrease the stability of the bcc against the face-centered cubic (fcc) and the hexagonal close-packed (hcp) structures. Scandium enlarges the lattice constants of equiatomic and non-equiatomic systems significantly. According to the calculated bulk modulus to shear modulus, Poisson’s ratio and Vickers hardness, all studied equiatomic and non-equiaomic systems are found to be ductile. However, alloying elements Al, Ni and Cu reduce the ductility and improve the hardness of equiatomic and non-equiatomic TiVNbMoM systems, while the ductility (hardness) of non-equiatomic systems enhances (reduces) by substitution with Sc element. The present theoretical results provide insight for the design and improvement of high entropy alloys and complete information on the alloying effects.

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Section: Computational Detailsmentioning

confidence: 99%

First-principles study of the phase stability and elastic properties of TiVNbMoM (M = Al, Sc, Ni and Cu) high entropy alloys

Al-Zoubi

2023

Phys. Scr.

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“…The equations of state and elastic parameters of the present Fe-based alloys and transition metal alloys were calculated using the EMTO method which was used in several former works [9,11,[24][25][26][27][28][29][30][31].…”

Section: Total Energy Calculationsmentioning

confidence: 99%

“…Within the DLM picture, a paramagnetic Fe-Cr-Ni-M quaternary alloy is described as an eight-component (Fe ↑ Fe ↓ ) 0.6−x (Cr ↑ Cr ↓ ) 0.2 (Ni ↑ Ni ↓ ) 0.2 (M ↑ M ↓ ) x alloy with equal amounts of spin up (↑) and spin down (↓) components. Using the DLM scheme, the impact of the loss of the magnetic moment above the Curie temperature on the total energy is properly taken into account, although our calculations were formally still performed at 0 K.The equations of state and elastic parameters of the present Fe-based alloys and transition metal alloys were calculated using the EMTO method which was used in several former works [9,11,[24][25][26][27][28][29][30][31].…”

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confidence: 99%

Elastic Parameters of Paramagnetic Fe–20Cr–20Ni-Based Alloys: A First-Principles Study

Al-Zoubi

2019

Metals

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The single-crystal and polycrystalline elastic parameters of paramagnetic Fe 0.6−x Cr 0.2 Ni 0.2 M x (M = Al, Co, Cu, Mo, Nb, Ti, V, and W; 0 ≤ x ≤ 0.08) alloys in the face-centered cubic (fcc) phase were derived by first-principles electronic structure calculations using the exact muffin-tin orbitals method. The disordered local magnetic moment approach was used to model the paramagnetic phase. The theoretical elastic parameters of the present Fe-Cr-Ni-based random alloys agree with the available experimental data. In general, we found that all alloying elements have a significant effect on the elastic properties of Fe-Cr-Ni alloy, and the most significant effect was found for Co. A correlation between the tetragonal shear elastic constant C and the structural energy difference ∆E between fcc and bcc lattices was demonstrated. For all alloys, small changes in the Poisson's ratio were obtained. We investigated the brittle/ductile transitions formulated by the Pugh ratio. We demonstrate that Al, Cu, Mo, Nb, Ti, V, and W dopants enhance the ductility of the Fe-Cr-Ni system, while Co reduces it. The present theoretical data can be used as a starting point for modeling the mechanical properties of austenitic stainless steels at low temperatures. of the alloying effects on the elastic parameters of paramagnetic fcc Fe-20Cr-20Ni-xM. Specifically, we investigated the changes in the single-crystal and polycrystalline elastic constants caused by adding small concentrations of M (M = Al, Co, Cu, Mo, Nb, V, and W; 0 ≤ x ≤ 8, where x is in atom %) that are soluble in the Fe-Cr-Ni system. We chose these alloying elements since they represent simple metal (Al), as well as nonmagnetic (Cu, Mo, Nb, V, and W) and magnetic (Co) transition metals. We excluded Cr and Ni from this study, since the effects of these alloying elements on the elastic properties of a paramagnetic fcc Fe-Cr-Ni system were discussed previously by Vitos et al. [11].In the present work, all quaternary alloys were treated as substitutional disordered paramagnetic solid solutions with an ideal fcc structure. The paramagnetic phase was modeled using a disordered local moment scheme, which describes the systems well above the magnetic transition temperatures.The rest of the paper includes two sections and conclusions. In Section 2, we describe the ab initio method, the elastic parameters, and the details of the numerical calculations. We present the results and the discussion in Section 3. Methodology Total Energy CalculationsThe calculations in this work are based on density functional theory [12,13] and the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation [14] for the exchange correlation functional. The exact muffin-tin orbitals (EMTO) method [10,[15][16][17][18][19] in combination with the scalar-relativistic scheme and soft-core approximation was used to solve the Kohn-Sham equations. The chemical and magnetic substitutional disorder was treated using coherent potential approximation (CPA) [20,21]. The total energy was computed using full char...

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“…Thus, a review highlighting the oxygen affinity of Schiff base complexes would be needed. [1][2][3][4] 2 | OXYGEN AFFINITY OF SCHIFF BASE COMPLEXES Schiff bases and their complexes have potential applications by virtue of their abilities to bind oxygen; this field spans the range of applications of artificial oxygen carrier complexes, such as their use as catalysts for the oxidation of unsaturated organic compounds. For example, cobalt Schiff base complexes are interesting because, in aprotic solvents, they exhibit dioxygenase-like activities as well as reversible formation.…”

Section: Introductionmentioning

confidence: 99%

Schiff base complexes and their versatile applications as catalysts in oxidation of organic compounds: part I

Zoubi

2016

Applied Organom Chemis

107

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Schiff bases and their complexes are good candidates as versatile compounds which are synthesized by the condensation of a primary amino compound with either aldehydes or ketones for a variety of industrial applications. They can act as catalysts in the catalytic oxidation of organic compounds. Recent researches in oxidation catalysis have focused on how to employ the metal‐catalyzed oxidation of organic substrates. This review summarizes the current developments of the last few decades for the oxidations of organic compounds that proceed through Schiff base complexes. The chemical syntheses of Schiff bases and their complexes are outlined.

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Influence of manganese on the bulk properties of Fe-Cr-Mn alloys: a first-principles study

Cited by 7 publications

References 31 publications

First-principles study of the phase stability and elastic properties of TiVNbMoM (M = Al, Sc, Ni and Cu) high entropy alloys

First-principles study of the phase stability and elastic properties of TiVNbMoM (M = Al, Sc, Ni and Cu) high entropy alloys

Elastic Parameters of Paramagnetic Fe–20Cr–20Ni-Based Alloys: A First-Principles Study

Schiff base complexes and their versatile applications as catalysts in oxidation of organic compounds: part I

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