Surface energy calculation of alkali metals with the empirical electron surface model

Fu, Baoqin; Liu, Wei; Li, Zhilin

doi:10.1016/j.matchemphys.2010.05.034

Cited by 11 publications

(8 citation statements)

References 35 publications

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“…It is almost impossible to find one type of potentials to reproduce the surface energies of all materials. The empirical electron surface model (EESM) [3,[20][21][22], based on empirical electron theory (EET) [3,20,23], has been found remarkably successful in predicting the surface energies for fcc-, bcc-and hcp-metals [3,[20][21][22]24]. The reliability of EET has been extensively examined in the fields of metals, alloys, metallic compounds and ceramics [25][26][27].…”

Section: Introductionmentioning

confidence: 99%

“…The reliability of EET has been extensively examined in the fields of metals, alloys, metallic compounds and ceramics [25][26][27]. Through analyzing valence electron structure (VES), the contribution of different types of valence shell electrons has been summarized in EESM [22]. The model, without any experiment data input, can easily be performed and completed efficiently.…”

Section: Introductionmentioning

confidence: 99%

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Surface Energy of Diamond Cubic Crystals and Anisotropy Analysis Revealed by Empirical Electron Surface Models

Fu¹

2019

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A detailed knowledge of structure and energy of surface contributes to the understanding of many surface phenomena. In this work, the surface energies of 48 surfaces for diamond cubic crystals, including diamond (C), silicon (Si), germanium (Ge), and tin (Sn), have been studied by using the empirical electron surface models (EESM), extended from empirical electron theory (EET). Under the first-order approximation, the calculated results are in agreement with experimental and other theoretical values. It is also found that the surface energies show a strong anisotropy. The surface energy of close-packed plane (111) is the lowest one among all index surfaces. For the low-index planes, the order of the surface energies is γ (111) < γ (110) < γ (001). And surface energy variation of the (hk0) and (hhl) planes with the change of the included angle has also been analyzed. EESM provides a good basis for the surface research, and it also can be extended to more material systems. Such extensive results from the same theoretical model should be useful to understand various surface processes for theorists and experimentalists.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Surface Energy of Diamond Cubic Crystals and Anisotropy Analysis Revealed by Empirical Electron Surface Models

Fu¹

2019

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“…The empirical electron surface model (EESM) has been successfully applied in the simulation of crystal surfaces [25][26][27][28]. The starting point of EESM is the valence electron structure (VES) calculated by the empirical electron theory (EET) [29][30][31][32], which was established by Yu.…”

Section: Introductionmentioning

confidence: 99%

“…The starting point of EESM is the valence electron structure (VES) calculated by the empirical electron theory (EET) [29][30][31][32], which was established by Yu. Because of its simplicity, EET has been applied successfully in predicting numerous properties of metals [25][26][27][28], alloys, and ceramics, such as, phase transformation [33], the interface conjunction factor [32,34]. Also, a brief English introduction of EET can be found in Refs.…”

Section: Introductionmentioning

confidence: 99%

Covalent electron density analysis and surface energy calculation of gold with the empirical electron surface model

Liu

2011

Int J Miner Metall Mater

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Based on the empirical electron surface model (EESM), the covalent electron density of dangling bonds (CEDDB) was calculated for various crystal planes of gold, and the surface energy was calculated further. Calculation results show that CEDDB has a great influence on the surface energy of various index surfaces and the anisotropy of the surface. The calculated surface energy is in agreement with experimental and other theoretical values. The calculated surface energy of the close-packed (111) surface has the lowest surface energy, which agrees with the theoretical prediction. Also, it is found that the spatial distribution of covalent bonds has a great influence on the surface energy of various index surfaces. Therefore, CEDDB should be a suitable parameter to describe and quantify the dangling bonds and surface energy of various crystal surfaces.

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“…The surface energy of hcp, bcc and alkali metals is often calculated based on the empirical electron theory (EET) and the dangling bond analysis method (DBAM) [11,12,13], and the model may be extended to the surface energy estimation of other metals, alloys, and ceramics. In this study, the bond length difference (BLD) method of EET was used to calculate the valence electron structure (VES) and magnetic moments of Ni 3 Mo 3 C and Fe 3 W 3 C.…”

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confidence: 99%

Microstructure, magnetic properties and empirical electron theory calculations of laser cladding FeNiCr/60%WC composite coatings with Mo additions

Yang

Miao

Wang

et al. 2016

International Journal of Refractory Metals and Hard Materials

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Surface energy calculation of alkali metals with the empirical electron surface model

Cited by 11 publications

References 35 publications

Surface Energy of Diamond Cubic Crystals and Anisotropy Analysis Revealed by Empirical Electron Surface Models

Surface Energy of Diamond Cubic Crystals and Anisotropy Analysis Revealed by Empirical Electron Surface Models

Covalent electron density analysis and surface energy calculation of gold with the empirical electron surface model

Microstructure, magnetic properties and empirical electron theory calculations of laser cladding FeNiCr/60%WC composite coatings with Mo additions

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