Measuring neutron scattering structure factor for liquid alumina and analysing the radial distribution function by empirical potential structural refinement

Landron, C.; Soper, A. K.; Jenkins, Tim; Greaves, G.N.; Hennet, Louis; Coutures, Jean-Pierre

doi:10.1016/s0022-3093(01)00839-0

Cited by 35 publications

(24 citation statements)

References 12 publications

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“…It should be remembered that if a suitable form and initial parameters are chosen for the potential, the resulting structure factor may well agree with the available data even if it contains large errors (e.g. [71]). Poor or limited data only contain limited information, and there is no method that can extract more information than is provided.…”

Section: Potential Refinement Methodsmentioning

confidence: 89%

Reverse Monte Carlo modelling

McGreevy

2001

J. Phys.: Condens. Matter

833

692

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Reverse Monte Carlo (RMC) modelling is a general method of structural modelling based on experimental data. RMC modelling can be applied to many different sorts of data, simultaneously if wished. Powder and single-crystal neutron diffraction (including isotopic substitution), x-ray diffraction (including anomalous scattering) and electron diffraction, extended x-ray absorption fine structure and nuclear magnetic resonance (magic angle spinning and second moment) have already been used to provide data. RMC modelling can also be applied to many different types of system-liquids, glasses, polymers, crystals and magnetic materials. This article outlines the RMC method and discusses some of the common misconceptions about it. It is stressed that RMC models are neither unique nor 'correct'. However, they are often useful for aiding our understanding either of the structure itself, or of the relationships between local structure and other physical properties. Examples are given and the possibilities for further development of the RMC method are discussed.

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Section: Potential Refinement Methodsmentioning

confidence: 89%

Reverse Monte Carlo modelling

McGreevy

2001

J. Phys.: Condens. Matter

833

692

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“…The abrupt increase in α of the melt may be caused by a variation of the coordination environment of Al atoms [29]. This variation will further cause an increase in α at the wavelength of heating radiation; given the high rate of this variation, this may cause an abrupt increase of the temperature field in the near-surface absorbing layer.…”

Section: Analysis Of the Resultsmentioning

confidence: 99%

“…Lately several successful investigations were carried out in this direction. Among them, there are experimental studies [29,[31][32][33][34][35] and molecular dynamics simulations [36,37]. Although there are some disagreements between various studies, most of them, except the results of [32], made the conclusion that the short-range order in molten alumina is defined essentially by a (AlO 4 ) 5− basic unit, i.e., liquid Al 2 O 3 exhibits γ -phase-like coordination.…”

Section: Analysis Of the Resultsmentioning

confidence: 99%

Abrupt Increase of the Absorption Coefficient of Alumina at Melting by Laser Radiation and Its Decrease at Solidification

Петров¹

2009

Int J Thermophys

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Experimental data for the normal-hemispherical reflectivity R of remolded aluminum oxide ceramics for wavelengths of (0.488, 0.6328, 1.15, and 3.39) µm and effective (radiance) temperatures T eff1 and T eff2 for wavelengths of 0.55 µm and 0.72 µm were obtained in the process of rapid subsecond heating by CO 2 laser radiation in air and vacuum from room temperature to the formation of thin molten layers of 0.6 mm to 0.7 mm thickness and of subsequent rapid free cooling with solidification of the melt when the laser radiation was blocked. Experimentally and by numerical simulation of combined radiation and conduction heat transfer, the influence of the heating radiation flux on the formation of the thin melt on the surface of ceramics with an abrupt increase of T eff1 and T eff2 and on the signal of the spectrometer in the infrared range from 2 µm to 11µm at melting and on its decrease at solidification were studied. The radiation heat flux varied from 500 W · cm −2 to 2000 W · cm −2 . It is shown that the determining effect on the temperature field and on the intensity of outgoing radiation is caused by the formation of the isothermal continuous two-phase zone and the abrupt increase (decrease) of the absorption coefficient of the melt. The importance of kinetics in the abrupt change of the absorption coefficient of molten Al 2 O 3 is noted.

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“…Local structure of network-forming liquid such as SiO 2 , GeO 2 and Al 2 O 3 continues to be of interest for a number of researchers in physic and material science [1][2][3][4][5][6][7][8][9][10][11][12]. It is well established that applying high pressure transforms these substances from tetrahedral to octahedral network structure.…”

Section: Introductionmentioning

confidence: 99%