First-principles study on the mechanical properties of interstitial solid solution Aluminum–Boron alloy

Sun, Shuhui; Ding, Chen; Ren, Yuan; Tan, Xin; Shang, Hui; Ma, Bingyang

doi:10.1016/j.commatsci.2019.109159

Cited by 4 publications

(2 citation statements)

References 29 publications

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“…This phenomenon was conrmed in other interstitial solid solution systems. [56][57][58][59] As shown in Table 3, in the case of the occupation of the O atom and O-H group within the crystal of aluminium, the charge transferred to the O atom at the Tet position is much lower than that at the Oct position. These results suggest the same outcome as the binding energy calculation, indicating that the occupation of the O atom at the Tet position is more stable.…”

Section: Occupancy and Migration Processes Within The Crystal Of Alum...mentioning

confidence: 99%

An investigation using DFT into the impact of hydrogen on oxygen migration processes during aluminum anodization

An,

Sun,

Dong

2024

RSC Adv.

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Section: Occupancy and Migration Processes Within The Crystal Of Alum...mentioning

confidence: 99%

An investigation using DFT into the impact of hydrogen on oxygen migration processes during aluminum anodization

An,

Sun,

Dong

2024

RSC Adv.

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“…As of now, there are only a few quantum-mechanical studies of aluminum borides. The studies reported thus far are concerned with calculating the formation enthalpy of AlB 2 [17], as well as some mechanical properties of AlB 12 [19] and B-doped Al [20][21][22]. To our knowledge, the Al 1.28 B phase has not been investigated yet.…”

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Metastable aluminum boride: density functional theory study of prerequisites of formation

Flyagina,

Markov,

Malkin

et al. 2023

Int J of Quantum Chemistry

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Aluminum borides have significant practical interest as energetic additives to fuels, explosives and propellants due to their favorable thermodynamic and kinetic characteristics. Density functional theory calculations with periodic boundary conditions have been performed to evaluate the enthalpy of formation of two aluminum borides: the well‐known aluminum diboride AlB2 and the metastable Al1.28B phase, which precedes the formation of AlB2 during heat treatment of mechanically activated composite aluminum‐boron powders, as well as aluminum ion‐implanted with boron. The calculated formation enthalpy of AlB2 is −3.6 kcal/mol, which agrees well with estimates from literature. The enthalpy of formation of Al1.28B, calculated for the first time, is 4.8 ± 0.4 kcal/mol. To understand the prerequisites for the formation of Al1.28B observed in experiments, the enthalpy of formation of supersaturated solid solutions of B in Al has been evaluated. The reasons for the preferential formation of the metastable Al1.28B phase over the thermodynamically stable AlB2 phase are discussed.

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First-principles study of the initial stage of aluminum oxidation

Sun

et al. 2020

Chemical Physics Letters

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First-principles study on the mechanical properties of interstitial solid solution Aluminum–Boron alloy

Cited by 4 publications

References 29 publications

An investigation using DFT into the impact of hydrogen on oxygen migration processes during aluminum anodization

An investigation using DFT into the impact of hydrogen on oxygen migration processes during aluminum anodization

Metastable aluminum boride: density functional theory study of prerequisites of formation

First-principles study of the initial stage of aluminum oxidation

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