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

Pan, Yong; Zhang, Xianju

doi:10.1016/j.jmrt.2023.03.120

Cited by 44 publications

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References 77 publications

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“…As we know, the mechanical and thermodynamic properties of a solid are influenced by its structural features. 27–32 For the Ti–B system, TiB ( Pnma ), TiB 2 ( P 6/ mmm ) and Ti 2 B 3 ( Immm ) have been reported. 33 Until recently, hexagonal WB 4 -type TiB 4 ( P 63/ mmc ) was reported by Li and Zeng.…”

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confidence: 99%

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Pan

2023

Phys. Chem. Chem. Phys.

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Section: Introductionmentioning

confidence: 99%

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Pan

2023

Phys. Chem. Chem. Phys.

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“…solution. In fact, the mechanical and physical properties of high-temperature material are markedly influenced by the structural [17][18][19][20].…”

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Exploring the structural, mechanical and thermodynamic properties of Ti‐V solid solutions

Pan,

Zhu

2023

Int J of Quantum Chemistry

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Although Ti‐V based high‐temperature alloys are used in aerospace engine, rocket engine and hot sections, the structure and mechanical properties of Ti‐V alloys remains controversy. To explore the correlation between structural and mechanical properties, we apply employed the DFT method to study the phases stability, mechanical and thermodynamic properties of Ti‐V solid solution. Two Ti‐V solid solutions: Ti(V)ss solid solution and V(Ti)ss solid solution are discussed. Two Ti‐V solid solutions are thermodynamic stability. In particular, the Ti‐V solid solution prefers to form V(Ti)ss solid solution, in while the V(Ti)ss solid solution remains cubic structure. Furthermore, the Ti(V)ss solid solution is a mechanical instability. However, the V(Ti)ss solid solution is a mechanical stability. Here, the bulk modulus, shear modulus and Young's modulus of V(Ti)ss solid solution are 136.9, 23.5 and 66.7 GPa. In particular, the bulk modulus of V(Ti)ss solid solution is higher than the bulk modulus of the pure Ti. In addition, the V(Ti)ss solid solution shows better ductility compared to the pure Ti and V. Naturally, the stability and mechanical properties of V(Ti) solid solution is related to the Ti‐V metallic bond because of the localized hybridization between the Ti(3d) and V(3d).

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

Pan

2024

Ceramics International

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

Cited by 44 publications

References 77 publications

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Exploring the structural, mechanical and thermodynamic properties of Ti‐V solid solutions

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

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

Cited by 44 publications

References 77 publications

Theoretical prediction of the structure and hardness of TiB4 tetraborides from first-principles calculations

Theoretical prediction of the structure and hardness of TiB4 tetraborides from first-principles calculations

Exploring the structural, mechanical and thermodynamic properties of Ti‐V solid solutions

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

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Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations

Theoretical prediction of the structure and hardness of TiB₄ tetraborides from first-principles calculations