Evaluation of Free Energy Differences Between Crystalline Phases Using the Lattice-Switch Monte Carlo Method

1997 ◽  
Vol 499 ◽  
Author(s):  
G. J. Ackland ◽  
N. B. Wilding ◽  
A. D. Bruce
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Monte Carlo Method ◽  
Hard Spheres ◽  
Energy Difference ◽  
New Method ◽  
Free Energies ◽  
Free Energy Difference ◽  
Crystal Phases ◽  
The Difference

ABSTRACTA new method [1] of calculating the free energy difference between two crystalline structures is presented. The method involves a single simulation which repeatedly transforms the system between the two crystal phases. Since the configurations of both structures are sampled within a single Monte Carlo process, the difference between their free energies can be evaluated directly from the ratio of the measured probabilities of each. Compared with traditional techniques, the method is most advantageous when applied to highly anharmonic systems. To illustrate the method, an application to the free energy difference between the fee and hep structures of hard spheres is described.

Reduction of Computing Time and Improvement of Convergence Stability of the Monte Carlo Method Applied to Radiative Heat Transfer With Variable Properties

1989 ◽  
Vol 111 (1) ◽  
pp. 135-140 ◽  
Author(s):  
M. Kobiyama
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Computing Time ◽  
Energy Difference ◽  
Radiative Properties ◽  
Radiative Energy ◽  
Control Element ◽  
The Monte Carlo Method ◽  
The Difference ◽  
Convergence Stability

A modified Monte Carlo method is suggested to reduce the computing time and improve the convergence stability of iterative calculations without losing other excellent features of the conventional Monte Carlo method. In this method, two kinds of radiative bundle are used: energy correcting bundles and property correcting bundles. The energy correcting bundles are used for correcting the radiative energy difference between two successive iterative cycles, and the property correcting bundles are used for correcting the radiative properties. The number of radiative energy bundles emitted from each control element is proportional to the difference in emissive energy between two successive iterative cycles.

Nucleation & Growth of Precipitates in Transformations Driven by Diffusion

1997 ◽  
Vol 481 ◽  
Author(s):  
N. Clavaguera ◽  
M.T. Clavaguera-Mora
Keyword(s):  
Free Energy ◽  
Calculated Data ◽  
Energy Difference ◽  
Calphad Approach ◽  
Free Energies ◽  
Free Energy Difference ◽  
Diffusion Controlled ◽  
The Matrix ◽  
Rapidly Solidified ◽  
Selection Of

ABSTRACTA theoretical analysis of the transformation kinetics which accounts for nuclei, either prequenched or created homogeneously, and whose growth are controlled by diffusion is presented. The change in growth habit intervening during the transformation is analysed in terms of the evolution of the free energy difference between the precipitate and the matrix at the interface, ΔG1. In the Avrami formalism, this quantity accounts for the competition between interface and diffusion controlled growth whereas the nucleation events are driven by the free energy difference between the precipitate and the bulk matrix. Competition and selection of precipitate phases in highly undercooled melts using the CALPHAD approach for the evaluation of the free energies and the changes in diffusivity with concentration are analysed. Experimental vs. calculated data are discussed in some rapidly solidified metallic systems.

New version of Monte Carlo expanded ensemble method for precise calculations of free energy difference

2006 ◽  
Vol 32 (6) ◽  
pp. 437-442 ◽  
Author(s):  
S. V. Burov ◽  
P. N. Vorontsov-Velyaminov ◽  
E. M. Piotrovskaya
Keyword(s):  
Monte Carlo ◽  
Free Energy ◽  
Energy Difference ◽  
Ensemble Method ◽  
Free Energy Difference ◽  
Expanded Ensemble

UGR CALCULATION BASED ON THE LUMINANCE SPATIAL-ANGULAR DISTRIBUTION

2020 ◽  
Vol 2020 (4) ◽  
pp. 25-32
Author(s):  
Viktor Zheltov ◽  
Viktor Chembaev
Keyword(s):  
Monte Carlo ◽  
Angular Distribution ◽  
Monte Carlo Method ◽  
Visual Task ◽  
New Method ◽  
Lighting System ◽  
Preliminary Assessment ◽  
System A ◽  
The Monte Carlo Method

The article has considered the calculation of the unified glare rating (UGR) based on the luminance spatial-angular distribution (LSAD). The method of local estimations of the Monte Carlo method is proposed as a method for modeling LSAD. On the basis of LSAD, it becomes possible to evaluate the quality of lighting by many criteria, including the generally accepted UGR. UGR allows preliminary assessment of the level of comfort for performing a visual task in a lighting system. A new method of "pixel-by-pixel" calculation of UGR based on LSAD is proposed.

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