Neutron amorphography

Wright, Adrian C.; Etherington, G.; Desa, J.A.E.; Sinclair, Roger N.; Connell, G. A. N.; Mikkelsen, J. C.

doi:10.1016/0022-3093(82)90109-0

Cited by 70 publications

(34 citation statements)

References 61 publications

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“…The computed GeÀO bond length decreases from 1.89 Å in configuration F to 1.83 Å in configuration I. We note that the later value is 5.17% larger than the experimental GeÀO bond length in bulk Germania (1.74 Å) 30 and only 1.08% smaller than the value calculated for the GeÀO bond length (1.85 Å) corresponding to Ge + . 28 Because the increased partial atomic charge on the noncompletely oxidized Ge atom can lead to a slight constriction of the GeÀO bond, there is a close relationship between GeÀO bond distance and Ge oxidation state: a higher oxidation state results in a decreased GeÀO bond length.…”

Section: Formation Of First Plane Of the Ge (111) Structurementioning

confidence: 70%

Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation

Wang

Lefèbvre

2011

J. Phys. Chem. C

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The initial stages of germanium (Ge) adsorption and heteroepitaxial growth on the SrTiO3 (001) surface have been investigated with first-principles calculations. Our results reveal that the 2 × 1 DL TiO2 reconstruction plays a major role in the Ge chemisorption. This surface reconstruction involves a charge transfer between Ti and O atoms at the surface that locally increases the attractiveness for Ge nucleation. The calculated charge transfer is in good agreement with the core level shift observed by soft X-ray photoemission spectroscopy. Moreover, our potential-energy surface calculations for Ge adatoms on the SrTiO3 (001) 2 × 1 DL TiO2 surface show that the surface diffusions of Ge atoms are highly anisotropic. Ge adatoms are easy to jump from other sites to the most stable site nearby the floating oxygen with energy barriers <0.45 eV. Therefore, the Ge adsorption configuration around surface floating oxygen atom, a particularity of this surface, is identified as the nucleation center of the further Ge (111) growth. A route for a bidimensional (111)-oriented growth of Ge on STO(001) surface has been identified and confirmed by the X-ray photoemission spectroscopy experiment results. These findings help us to understand how the 2 × 1 DL TiO2 reconstruction can be the starting point for the growth of (111)-oriented Ge on STO(001).

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Section: Formation Of First Plane Of the Ge (111) Structurementioning

confidence: 70%

Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation

Wang

Lefèbvre

2011

J. Phys. Chem. C

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“…The glass-forming region of the calcium silicate system is rather narrow [typically 0.40-0. 55 CaO] and explains the concentration range investigated in the present paper [36].…”

Section: Sample Preparationmentioning

confidence: 98%

On the rigid to floppy transitions in calcium silicate glasses from Raman scattering and cluster constraint analysis

Micoulaut

Malki

Simon

et al. 2005

Philosophical Magazine

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To cite this article: M. Micoulaut , M. Malki , P. Simon & A. Canizares (2005) On the rigid to floppy transitions in calcium silicate glasses from Raman scattering and cluster constraint analysis, Philosophical Magazine, 85:28, 3357-3378, Calcium silicate glasses xCaO À (1 À x)SiO 2 exhibit a threshold in Raman lineshapes which can be related, on the basis of Maxwell constraint counting, to the onset of network rigidity as the concentration of calcium oxide x is decreased. The present results are more deeply characterized by a size-increasing cluster approximation that allows to perform Maxwell mechanical constraint counting beyond the usual meanfield treatment. This permits to discuss under which structural conditions an elastic intermediate phase should be obtained in the future.

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“…14,17,18 For example, a linear relationship between the height of the first peak in the static structure factor and the number of sixmembered rings has been found in MD simulations of densified amorphous SiO 2 . 14 Atomistic simulations of IRO in glasses exhibit a significant size dependence for systems containing less than 5000 atoms.…”

Section: Introductionmentioning

confidence: 93%

Topology of amorphous gallium arsenide on intermediate length scales: A molecular dynamics study

Ebbsjö

Kalia

Nakano

et al. 2000

Journal of Applied Physics

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Structural correlations in amorphous gallium arsenide are investigated with molecular-dynamics simulations using a new interatomic potential function. The calculated static structure factor, in particular the height and width of the first peak which is a signature of the intermediate-range correlations, is in excellent agreement with x-ray diffraction experiments. Atomistic topology on intermediate length scales is elucidated through the analyses of shortest-path rings, partial static structure factors, and bond-angle distributions. The calculated energy difference between crystalline and amorphous systems is also in good agreement with electronic-structure calculations.

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Neutron amorphography

Cited by 70 publications

References 61 publications

Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation

Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation

On the rigid to floppy transitions in calcium silicate glasses from Raman scattering and cluster constraint analysis

Topology of amorphous gallium arsenide on intermediate length scales: A molecular dynamics study

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Neutron amorphography

Cited by 70 publications

References 61 publications

Germanium Adsorption and Initial Growth on SrTiO3(001) Surface: A First-Principles Investigation

Germanium Adsorption and Initial Growth on SrTiO3(001) Surface: A First-Principles Investigation

On the rigid to floppy transitions in calcium silicate glasses from Raman scattering and cluster constraint analysis

Topology of amorphous gallium arsenide on intermediate length scales: A molecular dynamics study

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Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation

Germanium Adsorption and Initial Growth on SrTiO₃(001) Surface: A First-Principles Investigation