Calculation of the vacancy formation energy of metals

Ogorodnikov, V. V.; Rakitskii, A. N.; Rogovoi, Yu. I.

doi:10.1007/bf00799739

Cited by 9 publications

(9 citation statements)

References 4 publications

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“…The relationship of the theoretical results Evog obtained by Ogorodnikov [7] with the experimental results of Evexp is shown in Fig. 3.…”

Section: Methodsmentioning

confidence: 88%

“…The following columns present the results of theoretical calculations. We compared the results of Ogorodnikov, Evog [7], Shang, Evsh [12], Medasani, Evmed [11] and Angsten, Evang [10]. To calculate the vacancy formation energy, Ogorodnikov [7] used the continuum model of the solids and the model of interaction between a pair of neutral atoms.…”

Section: Methodsmentioning

confidence: 99%

“…We compared the results of Ogorodnikov, Evog [7], Shang, Evsh [12], Medasani, Evmed [11] and Angsten, Evang [10]. To calculate the vacancy formation energy, Ogorodnikov [7] used the continuum model of the solids and the model of interaction between a pair of neutral atoms. According to both models the extreme values of Ev for fcc and hcp metals are equal to 0.25 ΔHs and 0.5 ΔHs, where ΔHs is the enthalpy of sublimation.…”

Section: Methodsmentioning

confidence: 99%

“…Most of these measurements are carried out at a sufficiently high temperature at which a high concentration of vacancies is achieved. The vacancy formation energy is calculated using the interatomic interaction models [1,7] or using different ab initio calculation methods [8][9][10][11][12].…”

Section: Introductionmentioning

confidence: 99%

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Vacancy Formation Energy of Metals

Starodubtsev

Цепелев

et al. 2020

KEM

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In this work, we investigated and discussed the experimental and theoretical data of the vacancy formation energy Ev. The results of calculations in the continuum model of the solids and the model of interaction between a pair of neutral atoms, as well as the results of ab initio methods using various exchange – correlation functionals, are analyzed. It was found that the experimental and theoretical values of the vacancy formation energy have an adjusted coefficient of determination R2 close to 0.80. The relationship between the calculated vacancy formation energy and the sublimation enthalpy most closely corresponds to the relation Ev = ΔHs/3 for the results obtained on the basis of continuum model and model of interaction between a pair of atoms. The vacancy formation energy most closely correlates with the melting enthalpy ΔHm. The adjusting coefficient of determination R2 of this relation is 0.87 in comparison with 0.71 and 0.84 for the sublimation enthalpy and the evaporation enthalpy, respectively.

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“…The relationship of the theoretical results Evog obtained by Ogorodnikov [7] with the experimental results of Evexp is shown in Fig. 3.…”

Section: Methodsmentioning

confidence: 88%

Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Vacancy Formation Energy of Metals

Starodubtsev

Цепелев

et al. 2020

KEM

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“…In the above relationships, Q is the energy required to form a vacancy that depends on the material and is of order of 1.08eV [20,21] (12)- (16) …”

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confidence: 99%

Heterogeneous Decomposition of a Hydrogen Sulfide-Methane Sour Mixture Flowing in a Rectangular Channel

Martínez¹,

Méndez²,

Treviño³

2008

TOCENGJ

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Abstract:In this work, we analyze the heterogeneous conversion process of hydrogen sulfide acid, H 2 S , to atomic hydrogen, H 0 , in a binary gas mixture composed by the above acid component and methane gas. We consider that the sour mixture flows in a horizontal rectangular channel under a laminar, hydrodynamically fully-developed flow regime and the decomposition process takes place on the internal walls of the channel made by iron. The heterogeneous chemical activity on the metallic walls is conducted by a reactive scheme based on four reactions: one adsorption, two electrochemical, and an exothermic reaction needed to complete the conversion process. The longitudinal profiles of the species H 2 S and H 0 on the surfaces of the channel as functions of the nondimensional parameters involved in the present model, are shown. In addition, the surface coverages of the chemical products HS , H + and H 0 , together with the surface coverage of the vacancies derived from the chemical and electrochemical reactions are presented.

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