Searching for local order parameters to classify water structures at triple points

2021 ◽  
Author(s):  
Hideo Doi ◽  
Kazuaki Z. Takahashi ◽  
Takeshi Aoyagi
Keyword(s):  
Order Parameters ◽  
Local Order ◽  
Triple Points

Developing Local Order Parameters for Order–Disorder Transitions From Particles to Block Copolymers: Methodological Framework

2018 ◽  
Vol 51 (23) ◽  
pp. 9769-9780 ◽  
Author(s):  
Ankita J. Mukhtyar ◽  
Fernando A. Escobedo
Keyword(s):  
Block Copolymers ◽  
Order Parameters ◽  
Local Order ◽  
Methodological Framework

scholarly journals Local order parameters for symmetry fractionalization

2019 ◽  
Vol 21 (11) ◽  
pp. 113016 ◽  
Author(s):  
José Garre-Rubio ◽  
Sofyan Iblisdir
Keyword(s):  
Order Parameters ◽  
Local Order

Local bond order parameters for accurate determination of crystal structures in two and three dimensions

2018 ◽  
Vol 20 (42) ◽  
pp. 27059-27068 ◽  
Author(s):  
Hossein Eslami ◽  
Parvin Sedaghat ◽  
Florian Müller-Plathe
Keyword(s):  
Crystal Structures ◽  
Bond Order ◽  
Accurate Determination ◽  
Three Dimensional ◽  
Order Parameters ◽  
Three Dimensions ◽  
Local Order ◽  
Crystalline Structures

Local order parameters for the characterization of liquid and different two- and three-dimensional crystalline structures are presented.

Analysis of diffuse scattering from the mineral mullite

1994 ◽  
Vol 27 (5) ◽  
pp. 742-754 ◽  
Author(s):  
B. D. Butler ◽  
T. R. Welberry
Keyword(s):  
Diffuse Scattering ◽  
Real Space ◽  
Order Parameters ◽  
Scattering Data ◽  
Local Order ◽  
Near Neighbour ◽  
Diffuse Intensity ◽  
Space Model ◽  
Least Squares Techniques ◽  
Space Volume

A full reciprocal-space volume of diffuse scattering data from a single-crystal of the mineral mullite, Al2(Al2 + 2x Si2 − 2x )O10 − x , x = 0.4, was collected. These data were analysed using least-squares techniques by writing an equation for the diffuse scattering that involves only the local order between vacancies on specific oxygen sites in the material. The effect of the large, but predictable, cation shifts on the diffuse intensity is taken account of in the coefficients of the oxygen-vacancy short-range-order intensities. This analysis shows that the vacancies are negatively correlated at the near-neighbour ½ 〈110〉, [110], 〈001〉 and 〈011〉 interatomic vectors and positively correlated along the 〈010〉, 〈101〉, ½ 〈112〉 and ½ 〈310〉 vectors. Subsequent Monte Carlo modelling of the structure based on these local-order parameters demonstrates that the structure of mullite is dominated by effective near-neighbour vacancy–vacancy repulsive interactions. A real-space model of mullite is presented that is approximately consistent with the measured local-order parameters.

Mining of effective local order parameters for classifying crystal structures: A machine learning study

2020 ◽  
Vol 152 (21) ◽  
pp. 214501
Author(s):  
Hideo Doi ◽  
Kazuaki Z. Takahashi ◽  
Takeshi Aoyagi
Keyword(s):  
Machine Learning ◽  
Crystal Structures ◽  
Order Parameters ◽  
Local Order ◽  
Learning Study

scholarly journals Curvature and Torsion of Protein Main Chain as Local Order Parameters of Protein Unfolding

2020 ◽  
Vol 124 (22) ◽  
pp. 4391-4398 ◽  
Author(s):  
Paul Grassein ◽  
Patrice Delarue ◽  
Adrien Nicolaï ◽  
Fabrice Neiers ◽  
Harold A. Scheraga ◽  
...  
Keyword(s):  
Protein Unfolding ◽  
Main Chain ◽  
Order Parameters ◽  
Local Order ◽  
Curvature And Torsion

Critical evolution of the local order parameters related to the nanopolar domains in Pb(Mg1/3Nb2/3)O3 ceramics

2009 ◽  
Vol 97 (3) ◽  
pp. 587-594 ◽  
Author(s):  
Lavinia P. Curecheriu ◽  
Liliana Mitoseriu ◽  
Adelina Ianculescu ◽  
Ana Braileanu
Keyword(s):  
Order Parameters ◽  
Local Order

SHORT RANGE ORDER IN Ni–Nb ALLOY

1989 ◽  
Vol 03 (14) ◽  
pp. 1105-1111
Author(s):  
TAHIR ABBAS ◽  
NAVEED AHMAD ◽  
FARID AKHTAR KHAWAJA ◽  
ISHTIAQ AHMAD
Keyword(s):  
Short Range ◽  
Short Range Order ◽  
Order Parameters ◽  
Range Order ◽  
Local Order ◽  
Pseudopotential Theory ◽  
Scattering Intensity ◽  
Absolute Value ◽  
X Ray ◽  
X Ray Scattering

Diffuse X-ray scattering intensity was measured in polycrystalline samples of Ni–Nb system. From this diffuse scattering intensity, short-range order parameters and size effect parameters were calculated. The absolute value of short-range order parameters suggest a local order present in this alloy. The ordering potential was calculated on the basis of the statistical pseudopotential theory of ordering and it was found that the calculations take into account the experimentally observed sign of the short-range order parameters.

Differentiation of Collective Behavior Based on Automated Discovery of Dynamical Kinds

2018 ◽  
Author(s):  
Amanda Hashimoto ◽  
Nicole Abaid ◽  
Subhradeep Roy ◽  
Benjamin Jantzen ◽  
Colin Shea-Blymyer
Keyword(s):  
Collective Behavior ◽  
Dynamical Symmetry ◽  
Order Parameters ◽  
Local Order ◽  
Global Order ◽  
Simulation Data ◽  
Collective Behaviors ◽  
Two Systems ◽  
Automated Discovery ◽  
Global And Local

In this paper, we explore a model of collective behavior using EUGENE, an algorithm for automated discovery of so-called “dynamical kinds”. Two systems are of the same dynamical kind if their underlying causal dynamics are similar, as defined using dynamical symmetry. We apply EUGENE to simulation data from a model capable of generating a range of qualitatively different collective behaviors, from aligned motion to circular milling. These behaviors are measured using both global and local order parameters, and this data is analyzed with EUGENE. We find that EUGENE is capable of differentiating between these systems when global order parameters are used, and can only identify more coarse characteristics when local order parameters are considered.

Searching local order parameters to classify water structures of ice Ih, Ic, and liquid

2021 ◽  
Vol 154 (16) ◽  
pp. 164505
Author(s):  
Hideo Doi ◽  
Kazuaki Z. Takahashi ◽  
Takeshi Aoyagi
Keyword(s):  
Order Parameters ◽  
Local Order
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