Magnetic, Mechanical, and Electronic Properties of RhH
                x
               (x = 0, 0.25, 0.75, 1) from First-Principles Calculations

Chen, B. S.; Zuo, Chunying; Wang, C.; Guan, Xiaofei; Li, Yuanzuo

doi:10.1007/s10948-017-4253-8

Cited by 2 publications

(2 citation statements)

References 26 publications

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“…For example, theoretical calculations by Zheng et al [15] show that W is brittle, while Jiang et al [16] consider it to be tough. A similar situation has occurred in the study of the mechanical properties of Rh [17,18]. In view of the inconsistency in previous studie, we believe that it is necessary to systematically study the thermal/mechanical properties of some common refractory metals.…”

Section: Introductionmentioning

confidence: 65%

First-Principles Study of Structural, Mechanical, and Thermodynamic Properties of Refractory Metals (Rh, Ir, W, Ta, Nb, Mo, Re, and Os)

Sun

Xiong

et al. 2020

MSF

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The structural, mechanical, and thermodynamic properties of refractory metals Rh, Ir, W, Ta, Nb, Mo, Re, and Os have been systematically investigated by first-principles calculations based on density functional theory. Comparative studies reveal that Young's modulus (E = 636.42 GPa), shear modulus (G = 256.81 GPa), bulk modulus (B = 406.55 GPa), and microhardness (H = 44.69 GPa) of hexagonal Os are the highest, which reveals Os has the best overall mechanical properties. The body-centered cubic Nb has the smallest Young's modulus (E = 94.76 GPa), shear modulus (G = 33.62 GPa), bulk modulus (B = 174.50 GPa), and hardness (H = 2.04 GPa). Based on the ratio of bulk to shear modulus, it is judged that Rh, Ir, and Os are brittle materials (B/G < 1.75), and Nb, Ta, Mo, W, and Re exhibit ductile (B/G > 1.75). The elastic anisotropy has also been discussed by plotting both the 3D contours and the 2D planar projections of Young's modulus. For the face-centered cubic metals Rh and Ir and hexagonal close-packed metals Re and Os, the 3D contours of the Young's modulus are very similar, whereas body-centered cubic metals Ta, W, Nb, and Mo exhibit significant difference in elastic anisotropy. The thermodynamic calculations show that Debye temperature and minimum thermal conductivity decreases along Rh, Os, Mo, Ir, Re, W, Ta, Nb sequence. Furthermore, the results can be used as a general guidance for the design and development of high temperature refractory alloy system.

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Section: Introductionmentioning

confidence: 65%

First-Principles Study of Structural, Mechanical, and Thermodynamic Properties of Refractory Metals (Rh, Ir, W, Ta, Nb, Mo, Re, and Os)

Sun

Xiong

et al. 2020

MSF

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“…Also C v of Rh, RhH, and RhH 2 as a function of temperature and pressure. The thermal expansion coefficient (α) of Rh ) of Rh, RhH, and RhH 2 were also investigated by some researchers [6].…”

Section: Introdctionmentioning

confidence: 99%

Accuracy of Ab Initio Technique in Predicting the Structural, Electronic, Mechanical and Elastic Properties of Rhodium and Ruthenium.

Enaroseha,

Agbajor,

Oyibo

et al. 2023

Preprint

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The structural, thermodynamics, electronics and mechanical properties of Rhodium andapproximately 1.6% for Ru and 1.9% for Rh. The bulk moduli agree with other reported resultsRuthenium transition metals are analyzed using the first principle calculations in this research.depending on the direction of its covalent bonding while Rh withstand breaking during band three fold, two fold degenerate. And non degenerate levels are represented by the compared to Rh in terms of its elastic characteristics and more prone to modify its properties GGA to treat the exchange – correlation function with the PBE functional are mechanically stable as they agreed excellently with the results discussed in the literature. The experimental development compared to Ru because of its anisotropy’s greater deviation from parameters for Rh and Ru respectively are C44 is 2.0 and 221, C11 – C12 is 0.19 and 238, and 2C11– 2C12 is8.74 and 1376. The results also indicate that Ru exhibits anisotropic tendencies package where the elemental structures were obtained and the PAW pseudo potentials andreported in the literature. The outcome of this investigation shows that the examined elementsThe results for the lattice parameters deviated from experimental and theoretical results withWe adopted the DFT with the solution pf Kohn Sham equation given and using the Xcrydenunity, hence, this is accurately given that it’s also stiffer and tougher.

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Magnetic, Mechanical, and Electronic Properties of RhH x (x = 0, 0.25, 0.75, 1) from First-Principles Calculations

Cited by 2 publications

References 26 publications

First-Principles Study of Structural, Mechanical, and Thermodynamic Properties of Refractory Metals (Rh, Ir, W, Ta, Nb, Mo, Re, and Os)

First-Principles Study of Structural, Mechanical, and Thermodynamic Properties of Refractory Metals (Rh, Ir, W, Ta, Nb, Mo, Re, and Os)

Accuracy of Ab Initio Technique in Predicting the Structural, Electronic, Mechanical and Elastic Properties of Rhodium and Ruthenium.

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