First-principles investigation for the hydrogen storage properties of XTiH3 (X=K, Rb, Cs) perovskite type hydrides

International Journal of Hydrogen Energy, Год журнала: 2023, Номер 50, С. 114 - 122

Опубликована: Июль 18, 2023

Язык: Английский

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Enhancing the catalytic hydrogen evolution reaction (HER) of the defective borophene@Pt/Pd/MoS2 heterojunction

International Journal of Hydrogen Energy, Год журнала: 2023, Номер 50, С. 920 - 931

Опубликована: Сен. 1, 2023

Язык: Английский

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Exploring the structural, physical properties and hydrogen storage properties of LiBHx(x=1 and 4) lithium borohydrides

Ceramics International, Год журнала: 2023, Номер 50(2), С. 3837 - 3842

Опубликована: Ноя. 15, 2023

Язык: Английский

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Structural, hydrogen storage capacity, electronic and optical properties of Li-N-H hydrogen storage materials from first-principles investigation

Journal of Energy Storage, Год журнала: 2024, Номер 87, С. 111492 - 111492

Опубликована: Апрель 1, 2024

Язык: Английский

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Structural, electronic, mechanical and dynamical stability properties of LiAH3 (A = Sc, Ti & V) perovskite-type hydrides: A first principle study

Chemical Physics, Год журнала: 2023, Номер 568, С. 111851 - 111851

Опубликована: Фев. 11, 2023

Язык: Английский

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Efficient hydrogen storage in LiMgF3: A first principle study

International Journal of Hydrogen Energy, Год журнала: 2023, Номер 50, С. 774 - 786

Опубликована: Авг. 22, 2023

Язык: Английский

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Theoretical predict the structure, elastic anisotropy and thermodynamic properties of Al5W in Al-rich region

Journal of Materials Research and Technology, Год журнала: 2023, Номер 24, С. 1792 - 1801

Опубликована: Март 21, 2023

Al5W compound is a promising high-temperature material due to the high melting point, good mechanical properties and corrosion resistance. However, structural feature of remains controversy. To solve these problems, we apply first-principles calculations study stability, elastic properties, anisotropy point Al5W. Four possible phases are discussed based on similar A5B-type structure. The results show that two novel phases: orthorhombic (Cmma) rhombohedral (R-3c) structures predicted. hexagonal (P6/mmm) has better thermodynamic stability. bulk modulus predicted Cmma R-3c close known P63 phase. result demonstrates brittle behavior shows lower deformation resistance in comparison other Importantly, (P63) stronger degree shear along (100) (010) plane. But (001) plane compared three Finally, calculated follows order > P6/mmm. Naturally, related vibration Al atom Al–Al bond.

Язык: Английский

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W2AlC: A new layered MAX phase to adjust the balance between strength and ductility

Materials Today Chemistry, Год журнала: 2024, Номер 35, С. 101915 - 101915

Опубликована: Янв. 1, 2024

Язык: Английский

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Exploring the phase stability, mechanical and thermodynamic properties of FeCrAl ternary alloy

Journal of Materials Research and Technology, Год журнала: 2023, Номер 26, С. 8813 - 8821

Опубликована: Сен. 1, 2023

Although FeCrAl ternary alloy is a promising high-temperature material, the structural features of remains controversial. To understand and related mechanical properties, here, we apply first-principle method to study stability, thermodynamic properties alloy. Two phases: cubic orthorhombic structures are designed discussed. The calculated results show that two alloys thermodynamically stable at ground state. In particular, has better in comparison FeCrAl. It found exhibit stability based on Born criteria. Importantly, predict ductility plasticity. shows stronger volume deformation resistance higher elastic stiffness Naturally, high modulus strong localized hybridization between Fe atom, Cr atom Al layered structure. Finally, it Debye temperature than

Язык: Английский

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New insight into the effect of C concentration on the structural stability, elastic modulus, hardness and thermodynamic properties of Nb C carbides

International Journal of Refractory Metals and Hard Materials, Год журнала: 2024, Номер 121, С. 106676 - 106676

Опубликована: Апрель 4, 2024

Язык: Английский

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