Prediction of novel final phases in aged uranium-niobium alloys

Pan, Xiao L.; Wang, Hao; Zhang, Lei L.; Wang, Yu  F.; Chen, Xiangrong; Geng, Hua; Chen, Ying

doi:10.1016/j.jnucmat.2023.154394

Cited by 4 publications

(3 citation statements)

References 44 publications

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“…However, from the calculated ELF and charge density difference between U and U atoms, it can be seen that there are covalent bonds between neighboring U atoms in both Fmmm -U 4 He and P 1̄-U 6 He, very similar to the situation observed in uranium-based transition metal alloys. 41,42 We also note the strong anti-bonding feature of the He 2 dimer in Fmmm -U 4 He. It is in sharp contrast the obvious bonding of the O 2 dimer in UO 2 .…”

Section: Resultsmentioning

confidence: 64%

“…The lattice parameters and atomic sites of Fmmm -U 4 He and P 1̄-U 6 He are summarized in Table S1 (ESI†). It is worthwhile noting that neither the structures of Fmmm -U 4 He and P 1̄-U 6 He, nor their uranium matrices bear any resemblance to the uranium-based alloys or compounds, or the high-pressure phase of pure uranium, 41,42 indicating they are new structure unknown by far.…”

Section: Resultsmentioning

confidence: 99%

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Theoretical study of the structural and thermodynamic properties of U–He compounds under high pressure

Cao,

Song,

Yan

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 64%

Section: Resultsmentioning

confidence: 99%

Theoretical study of the structural and thermodynamic properties of U–He compounds under high pressure

Cao,

Song,

Yan

et al. 2024

Phys. Chem. Chem. Phys.

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“…The formation enthalpy, DH , f of the CuM (M = Be, Al, and Zn) alloys was computed by the following equation [47]…”

Section: Computational Methods and Detailsmentioning

confidence: 99%

Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation

Zhang,

Yang,

Huang

et al. 2024

Phys. Scr.

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In this work, we systematically examined the structural stability, mechanical properties, and thermodynamic behavior of B2-type CuBe alloy, and compared the results with isostructural Cu-based alloys (CuAl and CuZn) by employing first-principles calculations in the pressure range of -22 to 100 GPa. This study revealed the stable existence of CuBe alloy at low-density expansion states (e.g. ~ -20 GPa), indicating its superior structural stability compared to CuAl and CuZn. The pressure dependence of properties such as a (a/a0) and r (r/r0), elastic parameters (Cij, B, G, and E), deduced parameters (B/G ratio, ν, Vickers hardness, sound velocity, and ΘD), and thermodynamic parameters (F, S, and Cv) were investigated. All CuM (M=Be, Al, and Zn) alloys had more difficulty undergoing uniaxial stress than shear stress. External pressure reduced the ductility of the CuBe alloy, while excess pressure (P>50 GPa) resulted in increased ductility, which was similar to CuAl but different from CuZn. The hardness and ΘD values demonstrated consistent variation corresponding to the ductility changes. Thermodynamic parameters were minimally affected by pressure, and the stronger interactions led to greater F in the CuBe alloy. These findings offer confidence for the future design of ordered Cu-Be alloys with exceptional properties.

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Prediction of novel ordered phases in U-X (X= Zr, Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W) binary alloys under high pressure

Pan,

Song,

Wang

et al. 2024

Acta Materialia

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Prediction of novel final phases in aged uranium-niobium alloys

Cited by 4 publications

References 44 publications

Theoretical study of the structural and thermodynamic properties of U–He compounds under high pressure

Theoretical study of the structural and thermodynamic properties of U–He compounds under high pressure

Structural stability, mechanical, and thermodynamic properties under pressure of B2-type CuM (M = Be, Al, and Zn) alloys: a DFT investigation

Prediction of novel ordered phases in U-X (X= Zr, Sc, Ti, V, Cr, Y, Nb, Mo, Hf, Ta, W) binary alloys under high pressure

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