Cluster expansion Monte Carlo study of indium–aluminum segregation and homogenization in CuInSe2–CuAlSe2 pseudobinary alloys

2020 ◽  
Vol 22 (26) ◽  
pp. 14694-14703
Author(s):  
Hong-Tao Xue ◽  
Xu-Dong Yu ◽  
Jolyon Aarons ◽  
Fu-Ling Tang ◽  
Xue-Feng Lu ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Cluster Expansion ◽  
Monte Carlo Study ◽  
Origin And Evolution ◽  
Segregation Behavior ◽  
Systematic Cluster

Systematic cluster expansion Monte Carlo simulations of CuIn1−xAlxSe2 alloys probe the origin and evolution of In–Al segregation behavior comprehensively.

scholarly journals Adsorption of H2 on Penta-Octa-Penta Graphene: Grand Canonical Monte Carlo Study

2020 ◽  
Vol 6 (2) ◽  
pp. 20
Author(s):  
Maxim N. Popov ◽  
Thomas Dengg ◽  
Dominik Gehringer ◽  
David Holec
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Hydrogen Adsorption ◽  
Monte Carlo Study ◽  
Adsorption Properties ◽  
Cryogenic Temperatures ◽  
Grand Canonical Monte Carlo ◽  
New Material ◽  
Grand Canonical ◽  
Carbon Based

In this paper, we report the results of hydrogen adsorption properties of a new 2D carbon-based material, consisting of pentagons and octagons (Penta-Octa-Penta-graphene or POP-graphene), based on the Grand-Canonical Monte Carlo simulations. The new material exhibits a moderately higher gravimetric uptake at cryogenic temperatures (77 K), as compared to the regular graphene. We discuss the origin of the enhanced uptake of POP-graphene and offer a consistent explanation.

Topological defects in nematic films between planar degenerate surfaces. A Monte Carlo study

2021 ◽  
pp. 2250016
Author(s):  
Cesare Chiccoli ◽  
Paolo Pasini ◽  
Luiz Roberto Evangelista ◽  
Rodolfo Teixeira de Souza ◽  
Claudio Zannoni
Keyword(s):  
Monte Carlo ◽  
Boundary Conditions ◽  
Monte Carlo Simulations ◽  
Defect Structure ◽  
Topological Defects ◽  
Monte Carlo Study ◽  
Geometric Parameters ◽  
Molecular Organization ◽  
The One

The molecular organization of a nematic film sandwiched between two planar randomly aligned surfaces is studied by means of detailed Monte Carlo simulations. The formation as well as the evolution of topological defects induced by these particular boundary conditions are investigated. The resulting defect structure is compared with the one induced by hybrid aligned surfaces. The observation of such defects and some features of their structures can be associated with geometric parameters of the film and with properties of the confining surfaces.

Monte Carlo simulations of weak polyelectrolyte microgels: pH-dependence of conformation and ionization

Soft Matter ◽  
2018 ◽  
Vol 14 (20) ◽  
pp. 4087-4100 ◽  
Author(s):  
C. Hofzumahaus ◽  
P. Hebbeker ◽  
S. Schneider
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Ph Dependence ◽  
Monte Carlo Study ◽  
Swelling Behavior ◽  
Ph Dependent

A Monte Carlo study of the pH-dependent ionization and swelling behavior of weak polyelectrolyte microgels.

scholarly journals Anion order in perovskite oxynitrides AMO2N (A = Ba, Sr, Ca; M = Ta, Nb): a first-principles based investigation

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24410-24418
Author(s):  
Xi Xu ◽  
Hong Jiang
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Cluster Expansion ◽  
First Principles ◽  
Expansion Method ◽  
First Principles Calculations ◽  
Cluster Expansion Method

Anion order in perovskite oxynitrides is investigated by a combination of first-principles calculations, cluster expansion method and Monte Carlo simulations.

Monte Carlo estimation of the probability of causal contacts between communicating civilizations

2020 ◽  
Vol 19 (5) ◽  
pp. 393-405
Author(s):  
M. Lares ◽  
J. G. Funes ◽  
L. Gramajo
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Communication Technology ◽  
Intelligent Agents ◽  
Monte Carlo Model ◽  
Maximum Probability ◽  
Origin And Evolution ◽  
The Galaxy ◽  
Monte Carlo Estimation ◽  
Electromagnetic Signals

AbstractIn this work we address the problem of estimating the probabilities of causal contacts between civilizations in the Galaxy. We make no assumptions regarding the origin and evolution of intelligent life. We simply assume a network of causally connected nodes. These nodes refer somehow to intelligent agents with the capacity of receiving and emitting electromagnetic signals. Here we present a three-parametric statistical Monte Carlo model of the network in a simplified sketch of the Galaxy. Our goal, using Monte Carlo simulations, is to explore the parameter space and analyse the probabilities of causal contacts. We find that the odds to make a contact over decades of monitoring are low for most models, except for those of a galaxy densely populated with long-standing civilizations. We also find that the probability of causal contacts increases with the lifetime of civilizations more significantly than with the number of active civilizations. We show that the maximum probability of making a contact occurs when a civilization discovers the required communication technology.

scholarly journals Qualitative analysis of irregular fields delivered with dual electron multileaf collimator: A Monte Carlo study

2016 ◽  
Vol 22 (1) ◽  
pp. 5-9
Author(s):  
Samuel Okon Inyang ◽  
Alan Chamberlain
Keyword(s):  
Monte Carlo ◽  
Electron Beam ◽  
Qualitative Analysis ◽  
Monte Carlo Simulations ◽  
Electron Beams ◽  
Monte Carlo Study ◽  
Multileaf Collimator ◽  
Water Phantom ◽  
Electron Beam Therapy

Abstract The use of a dual electron multileaf collimator (eMLC) to collimate therapeutic electron beam without the use of cutouts has been previously shown to be feasible. Further Monte Carlo simulations were performed in this study to verify the nature and appearance of the isodose distribution in water phantom of irregular electron beams delivered by the eMLC. Electron fields used in this study were selected to reflect those used in electron beam therapy. Results of this study show that the isodose distribution in a water phantom obtained from the simulation of irregular electron beams through the eMLC conforms to the pattern of the eMLC used in the delivery of the beam. It is therefore concluded that the dual eMLC could deliver isodose distributions reflecting the pattern of the eMLC field that was used in the delivery of the beam.

The adsorption of a mixture of particles with non-additive interactions: a Monte Carlo study

2015 ◽  
Vol 17 (5) ◽  
pp. 3050-3058 ◽  
Author(s):  
O. A. Pinto ◽  
P. M. Pasinetti ◽  
A. J. Ramirez-Pastor ◽  
F. D. Nieto
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Binary Mixtures ◽  
Lattice Gas ◽  
Monte Carlo Study ◽  
Lattice Gas Model ◽  
Grand Canonical Monte Carlo ◽  
Lateral Interactions ◽  
Additive Interactions ◽  
Grand Canonical

The adsorption of binary mixtures with non-additive lateral interactions has been studied through grand canonical Monte Carlo simulations in the framework of the lattice-gas model.

Ordering and phase separation in Gd-doped ceria: a combined DFT, cluster expansion and Monte Carlo study

2017 ◽  
Vol 19 (39) ◽  
pp. 26606-26620 ◽  
Author(s):  
Pjotrs A. Žguns ◽  
Andrei V. Ruban ◽  
Natalia V. Skorodumova
Keyword(s):  
Density Functional Theory ◽  
Monte Carlo ◽  
Phase Separation ◽  
Dft Calculations ◽  
Cluster Expansion ◽  
Density Functional ◽  
Oxygen Vacancies ◽  
Monte Carlo Study ◽  
Doped Ceria ◽  
Functional Theory

Ordering of dopants and oxygen vacancies is studied for Gd-doped ceria (xGd ≤ 0.25) by means of a combined density functional theory (DFT) and cluster expansion approach, where the cluster interactions derived from DFT calculations are further used in Monte Carlo simulations.

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