First-principles calculations to investigate the structural, electronic, elastic, vibrational and thermodynamic properties of the full-Heusler alloys X2ScGa (X = Ir and Rh)

Çanlı, Murat; İlhan, Esin; Arıkan, Nihat

doi:10.1016/j.mtcomm.2020.101855

Cited by 9 publications

(6 citation statements)

References 46 publications

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“…The ν of most materials ranges from 0.0 to 0.5. In the present case, the reported value of ν illustrates the metallic nature of an alloy and the congruent results found in [14, 21,26].…”

Section: Rhsupporting

confidence: 91%

“…The equation (8) has been used to compute Y and a higher Y designates the material to be stiffed. Similar results were observed in [8,14,15,21], whereas higher values were surveyed in [16,17,19,20].…”

Section: Rhsupporting

confidence: 86%

“…Magnetic shape memory effect and magnetocaloric materials [9] are few applications for the phase change Heusler alloys, which make the theoretical study of new materials active and effective in the research field [10]. The number of Co-based [11,12], Mn-based [1, 13 -17], Fe-based [1, 18 -20], Ir-based [21], Ni-based [1,22], Li-based [8] and Cd-based [23] Heusler alloys has been explored by considering the elastic and mechanical properties. Moreover, stability in the calculations of elastic constants has been explicated by taking the outcomes of increasing k-points and plane waves into consideration.…”

Section: Introductionmentioning

confidence: 99%

“…The researchers also used elastic properties to calculate lattice thermal conductivity, which is a crucial thermoelectric factor to determine the efficiency of thermoelectric materials in energy convergence [24]. As far as Rh-based Heusler alloys are concerned Rh2MnZr, Rh2MnHf [21] and many more have been examined by considering elastic as well as mechanical properties [1,25,26]. The present paper emphasizes on the properties of Rh2MnZn alloy, which assist to quantify the strength and stability of the material.…”

Section: Introductionmentioning

confidence: 99%

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First-principles calculations on mechanical properties of Rh₂MnZn Heusler alloy

Kaur

Srivastava

2022

J. Phys.: Conf. Ser.

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Heusler alloys are a huge family of binary, ternary and quaternary compounds and contain a wide range of unique properties, which made Heusler compounds to be the efficient materials for diverse applications. When it comes to the commercial applications mechanical properties are worth of check on and turn out to be the significant factor in the processing and final use of the materials. These properties make the study proficient by examine the nature of material under external pressure. In this study, we estimated mechanical properties of Rh2MnZn full-Heusler alloy using the full-potential linearized augmented plane wave method (FP-LAPW) method within the density functional theory (DFT). We have obtained C11, C12 and C44 elastic constants due to cubic symmetry using Charpin method implemented in Wien2k code. Further, using these elastic constants mechanical properties such as bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, anisotropic factor and Cauchy’s pressure are calculated. These moduli depicted hardness, ductility and elastic anisotropy of the alloy.

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“…The ν of most materials ranges from 0.0 to 0.5. In the present case, the reported value of ν illustrates the metallic nature of an alloy and the congruent results found in [14, 21,26].…”

Section: Rhsupporting

confidence: 91%

Section: Rhsupporting

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

First-principles calculations on mechanical properties of Rh₂MnZn Heusler alloy

Kaur

Srivastava

2022

J. Phys.: Conf. Ser.

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“…The data dispensation capabilities and low power consumption of the aforementioned devices have been improved by their wide-ranging usage of HM Heusler alloys (HA) (Nagura, Ashani, Adebambo, Ayedun, & Adebayo, 2021;Uğur et al, 2021). Due to their distinctive characteristics, including SP (high specific surface area), and high Curie temperature (Tc), half metallicity, shape memory effect, thermoelectric capabilities, and ferromagnetism (Çanlı, Ilhan, & Arıkan, 2021;Govind et al, 2021;Gupta, Sinha, & Verma, 2021;Ullah & Khalid, 2021;, HA have grown to be particularly intriguing materials.…”

Section: Introductionmentioning

confidence: 99%

First Principles Calculations on the Electronic, Elastic, Structural, and Magnetic Properties of Co2RuGe and Co2NiGe FH Alloys

Sattar,

Murtaza,

Ali Shah

et al. 2023

J. Mat. Phy.

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Utilizing first principles, the structural, elastic, magnetic, and electronic properties of Co2YGe FH (Full-Heusler) alloys where Y is Ni, Ru have been examined. The partial and total densities of states, as well as electronic band structures, have been calculated. The Co2YGe alloys half metallic-nature is confirmed by the computed band structures, which show that the valence and conduction bands in the up spin channel overlap at the Fermi-level while here is a band-gap between them in the down spin channel. These compounds have ½ (half) metallic properties, as seen by the TDOS and PDOS. According to mechanical characteristics, the alloys Co2NiGe and Co2RuGe are highly stiff and they respectively are ductile and brittle. By their magnetic characteristics this is demonstrated that compound have Para magnetism property as their net magnetic moment is not zero. According to the results, these alloys could be a contender for spintronic devices.

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A DFT study on the structural, elastic and phonons properties of YP1−xSbx alloys

2021

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First-principles calculations to investigate the structural, electronic, elastic, vibrational and thermodynamic properties of the full-Heusler alloys X2ScGa (X = Ir and Rh)

Cited by 9 publications

References 46 publications

First-principles calculations on mechanical properties of Rh₂MnZn Heusler alloy

First-principles calculations on mechanical properties of Rh₂MnZn Heusler alloy

First Principles Calculations on the Electronic, Elastic, Structural, and Magnetic Properties of Co2RuGe and Co2NiGe FH Alloys

A DFT study on the structural, elastic and phonons properties of YP1−xSbx alloys

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First-principles calculations to investigate the structural, electronic, elastic, vibrational and thermodynamic properties of the full-Heusler alloys X2ScGa (X = Ir and Rh)

Cited by 9 publications

References 46 publications

First-principles calculations on mechanical properties of Rh2MnZn Heusler alloy

First-principles calculations on mechanical properties of Rh2MnZn Heusler alloy

First Principles Calculations on the Electronic, Elastic, Structural, and Magnetic Properties of Co2RuGe and Co2NiGe FH Alloys

A DFT study on the structural, elastic and phonons properties of YP1−xSbx alloys

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First-principles calculations on mechanical properties of Rh₂MnZn Heusler alloy

First-principles calculations on mechanical properties of Rh₂MnZn Heusler alloy