scholarly journals A New Library Program for Texture Calculations

1977 ◽  
Vol 2 (4) ◽  
pp. 225-241 ◽  
Author(s):  
F. Wagner ◽  
C. Esling ◽  
R. Baro
Keyword(s):  
Texture Analysis ◽  
Computing Time ◽  
Three Dimensional ◽  
Great Precision ◽  
Memory Space ◽  
Pole Figures ◽  
Library Program ◽  
Short Time ◽  
And Storage ◽  
Good Agreement

A new library program which allows the calculation and storage of the numerical tables necessary for a three-dimensional texture analysis is proposed. Its main characteristics are:–possibility of selecting the values to be stored according to the desired microscopic and macroscopic symmetries as well as to the step of exploration of the pole figures;–possibility of choosing the quantity of information to be stored for obtaining, in the further three-dimensional analysis, a good agreement between the computing time and the memory space; and–great precision of the stored values and short time of calculation due to the use of new and optimized aigorithms.

A Simple Statistical Theory for Grain Growth in Materials.

1990 ◽  
Vol 209 ◽  
Author(s):  
P. Mulheran ◽  
J.H. Harding
Keyword(s):  
Growth Rate ◽  
Monte Carlo ◽  
Statistical Theory ◽  
Stochastic Model ◽  
Grain Growth ◽  
Three Dimensional ◽  
Monte Carlo Procedure ◽  
Short Time ◽  
2D And 3D ◽  
Good Agreement

A Monte Carlo procedure has been used to study the ordering of both two and three dimensional (2d and 3d) Potts Hamiltonians, further to the work of Anderson et al. For the 3d lattice, the short time growth rate is found to be much slower than previously reported, though the simulated microstructure is in agreement with the earlier studies. We propose a new stochastic model that gives good agreement with the simulations.

Non-Equilibrium Critical Relaxation of Heisenberg Ferromagnets with Long-Range Correlated Defects

2012 ◽  
Vol 190 ◽  
pp. 39-42
Author(s):  
M. Medvedeva ◽  
Pavel V. Prudnikov
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Critical Behavior ◽  
Critical Exponents ◽  
Heisenberg Model ◽  
Three Dimensional ◽  
Initial State ◽  
Short Time ◽  
Theoretic Description ◽  
Good Agreement

The dynamic critical behavior of the three-dimensional Heisenberg model with longrangecorrelated disorder was studied by using short-time Monte Carlo simulations at criticality.The static and dynamic critical exponents are determined. The simulation was performed fromordered initial state. The obtained values of the exponents are in a good agreement with resultsof the field-theoretic description of the critical behavior of this model in the two-loopapproximation.

scholarly journals 3D immersive visualization of micro-computed tomography and XRD texture datasets

2019 ◽  
Vol 34 (2) ◽  
pp. 97-102
Author(s):  
M. A. Rodriguez ◽  
T. T. Amon ◽  
J. J. M. Griego ◽  
H. Brown-Shaklee ◽  
N. Green
Keyword(s):  
Computed Tomography ◽  
Texture Analysis ◽  
Mechanical Strain ◽  
Three Dimensional ◽  
Multidimensional Analysis ◽  
Micro Computed Tomography ◽  
X Ray ◽  
3D Data ◽  
Pole Figures ◽  
Ct Data

Advancements in computer technology have enabled three-dimensional (3D) reconstruction, data-stitching, and manipulation of 3D data obtained on X-ray imaging systems such as micro-computed tomography (μ-CT). Likewise, intuitive evaluation of these 3D datasets can be enhanced by recent advances in virtual reality (VR) hardware and software. Additionally, the generation, viewing, and manipulation of 3D X-ray diffraction datasets, such as pole figures employed for texture analysis, can also benefit from these advanced visualization techniques. We present newly-developed protocols for porting 3D data (as TIFF-stacks) into a Unity gaming software platform so that data may be toured, manipulated, and evaluated within a more-intuitive VR environment through the use of game-like controls and 3D headsets. We demonstrate this capability by rendering μ-CT data of a polymer dogbone test bar at various stages of in situ mechanical strain. An additional experiment is presented showing 3D XRD data collected on an aluminum test block with vias. These 3D XRD data for texture analysis (χ, ϕ, 2θ dimensions) enables the viewer to visually inspect 3D pole figures and detect the presence or absence of in-plane residual macrostrain. These two examples serve to illustrate the benefits of this new methodology for multidimensional analysis.

scholarly journals A New Library Program for Generating Augmented Jacobi Polynomials for Texture Calculations

1981 ◽  
Vol 4 (3) ◽  
pp. 143-151 ◽  
Author(s):  
J. I. Ohsugi ◽  
T. Fujii
Keyword(s):  
Texture Analysis ◽  
Spatial Orientation ◽  
Jacobi Polynomials ◽  
Three Dimensional ◽  
Orientation Distribution ◽  
Distribution Maps ◽  
Library Program

A new library program for generating augmented Jacobi polynomials for texture analysis is presented. By using this program, the spatial orientation distribution maps for the three-dimensional texture analysis can be produced.

Computations of Boiling

2003 ◽  
Author(s):  
Asghar Esmaeeli ◽  
Gre´tar Tryggvason
Keyword(s):  
Heat Transfer ◽  
Heat Transfer Rate ◽  
Transfer Rate ◽  
Three Dimensional ◽  
Film Boiling ◽  
Dimensional System ◽  
Long Time ◽  
Short Time ◽  
Three Dimensional System ◽  
Good Agreement

A numerical method for boiling flows, based on a finite volume/front tracking approach, is described. The method is used to examine film boiling and results from two simulations are discussed briefly. In one case the system is assumed to be two-dimensional and the breakup of many bubbles from the film is followed for a sufficiently long time so that it is possible to compute the average heat transfer rate. The other simulation is a fully three-dimensional system, but only one mode is followed for a relatively short time. In both cases the heat transfer rate is in reasonably good agreement with experimental correlations.

Improvements in the Quantitative Evaluation of Three-Dimensional Texture. II. The Pole-Figure-Multiplying Method

1995 ◽  
Vol 28 (5) ◽  
pp. 532-533 ◽  
Author(s):  
L.-G. Yu ◽  
H. Guo ◽  
B. C. Hendrix ◽  
K.-W. Xu ◽  
J.-W. He
Keyword(s):  
Distribution Function ◽  
Texture Analysis ◽  
Pole Figure ◽  
Quantitative Evaluation ◽  
Orientation Distribution Function ◽  
Three Dimensional ◽  
Orientation Distribution ◽  
Simple Method ◽  
Pole Figures

A new simple method is proposed for determining the orientation distribution function (ODF) for three-dimensional texture analysis in a polycrystal based on the reality that the accuracy of an ODF is dependent on both the accuracy of each measured pole figure and the number of pole figures.

scholarly journals Comments to a Publication of T.I. Savyolova Concerning Domains of Dependence in Pole Figures

1998 ◽  
Vol 30 (3-4) ◽  
pp. 207-227 ◽  
Author(s):  
S. Matthies ◽  
C. Esling
Keyword(s):  
Texture Analysis ◽  
Pole Figure ◽  
Common Knowledge ◽  
Practical Importance ◽  
Three Dimensional ◽  
Data Sets ◽  
Starting Solution ◽  
Pole Figures ◽  
General Difference ◽  
Dimensional Object

A questionable publication of T.I. Savyolova is analysed. The paper claims, that it is possible to determine Ph(y) pole figure values for y∈Y(h;h0,Y0) using only data from y∈Y0 of a single pole figure Ph0(y). The contradiction to the common knowledge can be resolved well understanding that there is a general difference between the term solutions (or continuation of solutions) of an ultrahyperbolic equation (satisfied by the axis distribution function A(h, y)) and the term pole figure. Pole figures considered in texture analysis are two-dimensional projections of a three-dimensional object (the ODF f(g)). For limited data sets the equation ΔhA(h,y)=ΔyA(h,y) bears only a necessary, but not sufficient character in order to get solutions of interest, i.e. it cannot be guaranteed that a h-specific continuation of a starting solution Ph0(y) will be a “h-projection” of the same ODF, which belongs to a concrete sample and possesses the “h0-projection” Ph0(y).Consequently, to name such a h-specific continuation “pole figure” is incorrect. The consideration of formal (unambiguous only by artificial conditions) continuations of solutions may be mathematically interesting, but is of no practical importance for texture analysis. Examples (already considered by the authors about twenty years ago) are given, how to construct in a much more simple way continuations of solutions of the same useless type like in the paper under discussion.

ENIGMA: maximum-entropy method program package for huge systems

2002 ◽  
Vol 35 (2) ◽  
pp. 282-286 ◽  
Author(s):  
Hiroshi Tanaka ◽  
Masaki Takata ◽  
Eiji Nishibori ◽  
Kenichi Kato ◽  
Takashi Iishi ◽  
...  
Keyword(s):  
Maximum Entropy ◽  
Message Passing ◽  
Message Passing Interface ◽  
Maximum Entropy Method ◽  
Computing Time ◽  
Three Dimensional ◽  
Entropy Method ◽  
Program Package ◽  
Fast Fourier Transformation ◽  
Memory Space

ENIGMA(Electron and Nuclear Image Generator by Max-ent Analysis) is a program package to evaluate three-dimensional electron and nuclear density from X-ray and neutron diffraction data by using the maximum-entropy method (MEM). Compared with the previous program packageMEED,ENIGMAsaves computing time and frees memory space at the same time by employing parallel data processing. The fast Fourier transformation (FFT) technique is also implemented. As a consequence of these improvements, the MEM analysis byENIGMAbecomes applicable to huge systems, such as proteins and polymers, when the phased structure factors are provided. The package is transferable to a wide variety of parallel computers, because it is written in Fortran 90 and a standard message-passing interface (MPI).

scholarly journals A System of FORTRAN for Three-Dimensional Texture Analysis

Texture ◽  
1974 ◽  
Vol 1 (3) ◽  
pp. 201-203 ◽  
Author(s):  
J. Jura ◽  
J. Pospiech ◽  
H. J. Bunge
Keyword(s):  
Texture Analysis ◽  
Three Dimensional ◽  
Memory Space

A system of FORTRAN programmes is being described which allows most of the standard problems of three-dimensional texture analysis to be easily carried out. It requires about 25 K memory space and it may easily be enlarged by incorporating further subroutines.

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

2019 ◽  
Author(s):  
Sayan Mondal ◽  
Gary Tresadern ◽  
Jeremy Greenwood ◽  
Byungchan Kim ◽  
Joe Kaus ◽  
...  
Keyword(s):  
Solid State ◽  
Small Molecules ◽  
Three Dimensional ◽  
Aqueous Solubility ◽  
Computational Approach ◽  
Free Energy Perturbation ◽  
Perturbation Approach ◽  
Energy Perturbation ◽  
State Form ◽  
Good Agreement

<p>Optimizing the solubility of small molecules is important in a wide variety of contexts, including in drug discovery where the optimization of aqueous solubility is often crucial to achieve oral bioavailability. In such a context, solubility optimization cannot be successfully pursued by indiscriminate increases in polarity, which would likely reduce permeability and potency. Moreover, increasing polarity may not even improve solubility itself in many cases, if it stabilizes the solid-state form. Here we present a novel physics-based approach to predict the solubility of small molecules, that takes into account three-dimensional solid-state characteristics in addition to polarity. The calculated solubilities are in good agreement with experimental solubilities taken both from the literature as well as from several active pharmaceutical discovery projects. This computational approach enables strategies to optimize solubility by disrupting the three-dimensional solid-state packing of novel chemical matter, illustrated here for an active medicinal chemistry campaign.</p>

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