Adsorption of Al on the Si(001) surface

Feng, Chunbao; Ma, Zhongquan; Li, Y.H.; Hong, Fung‐E

doi:10.1016/j.physb.2008.03.001

Cited by 9 publications

(2 citation statements)

References 22 publications

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“…Doped systems are often accompanied by the simultaneous charge transfer between the dopants and matrix. [43] Therefore, a Bader charges analysis was performed to obtain quantitative information on the charge transfer induced by adulteration. Table 2 presents the Bader charge for M atom and coordinated Fe atom in doped systems.…”

Section: Bader Chargementioning

confidence: 99%

Effect of Microalloyed Elements M (M = Ce, Ti, V, and Nb) on Mechanical Properties and Electronic Structures of γ‐Fe: Insights from a First‐Principles Study

Liu

Yang

Cai

et al. 2021

steel research int.

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Herein, the first-principles calculation is used to study the solid solution behavior of microalloyed elements M (M ¼ Ce, Ti, V, and Nb) in steel, and the effects of M on the mechanical properties and electronic structures of the doped systems are analyzed. The calculated results of the solvation energy and formation enthalpy show that Ce, Ti, V, and Nb can be solubilized in γ-Fe. The elastic modulus calculated results show that M doped reduces the incompressibility and rigidity and of the doped system, but the toughness and machinability are improved. A combination of Bader charge and differential charge density analysis shows that the metallic bond strength of the Fe-M system is weaker than that of the pure Fe system, which is the main reason for the decrease in incompressibility and rigidity of the doped system; the higher electron cloud density of the doped system is the main reason for its toughness increase.

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Section: Bader Chargementioning

confidence: 99%

Effect of Microalloyed Elements M (M = Ce, Ti, V, and Nb) on Mechanical Properties and Electronic Structures of γ‐Fe: Insights from a First‐Principles Study

Liu

Yang

Cai

et al. 2021

steel research int.

View full text Add to dashboard Cite

show abstract

“…In doped systems, charge transfer usually occurs between the dopants and matrix. 39) Therefore, Bader charge analysis was performed to obtain quantitative information on the charge transfer induced by adulteration. Table 4 presents the Bader charge for the Ce atom, coordinated Fe atom, Mn atom, and Si atom in doped systems.…”

Section: Bader Chargementioning

confidence: 99%

Effect of Solute Ce on Mechanical Properties and Electronic Structure of <i>γ</i>-Fe: Insights from a First-principles Study

et al. 2021

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In this work, first-principles calculations were used to investigate the effects of the common elements in steel on the solid solution of rare earth Ce in steel, and the effects of Ce on the mechanical properties and electronic structure of the doped system were analyzed. The calculated results of the formation enthalpy show that Ce can be solubilized in γ-Fe, and Cr, Ni, Cu, Nb, Mo, and W have negative effects on Ce solubility, while Si, V, Ti, Al, and Mn promote Ce solubility with the strongest effects from Si and the weakest from Mn. The elastic modulus calculated results show that Ce doping reduces the incompressibility, rigidity and hardness of the system, but the toughness and machinability are improved. Density of states shows that the interaction between Fe-Ce and Si-Ce is strong, while there are almost no interactions in Mn-Ce. A combination of Bader charge and differential charge density analysis shows that the strength of metallic bond of Fe-Ce system is weaker than that of the pure Fe system, which is the main reason for the decrease in incompressibility, rigidity, and hardness of the doped system; the higher electron cloud density of the doped system is the main reason for its increase in toughness. Furthermore, with the strong interaction between Si and Ce, and Si can effectively reduce the lattice distortion caused by the solid solution of Ce, which are the two main reasons why Si significantly increases the solid solution of Ce.

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First-principles analysis on the role of rare-earth doping in affecting nitrogen adsorption and diffusion at Fe surface towards clarified catalytic diffusion mechanism in nitriding

et al. 2020

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Adsorption of Al on the Si(001) surface

Cited by 9 publications

References 22 publications

Effect of Microalloyed Elements M (M = Ce, Ti, V, and Nb) on Mechanical Properties and Electronic Structures of γ‐Fe: Insights from a First‐Principles Study

Effect of Microalloyed Elements M (M = Ce, Ti, V, and Nb) on Mechanical Properties and Electronic Structures of γ‐Fe: Insights from a First‐Principles Study

Effect of Solute Ce on Mechanical Properties and Electronic Structure of <i>γ</i>-Fe: Insights from a First-principles Study

First-principles analysis on the role of rare-earth doping in affecting nitrogen adsorption and diffusion at Fe surface towards clarified catalytic diffusion mechanism in nitriding

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