Searching the stable segregation configuration at the grain boundary by a Monte Carlo tree search.

08:00 EDT 28th June 2018 | BioPortfolio

Summary of "Searching the stable segregation configuration at the grain boundary by a Monte Carlo tree search."

Non-stoichiometric structure localized at the grain boundary, namely, segregations of impurities, dopants, and vacancies, has an important effect on a broad variety of material properties. An understanding of this behavior is therefore indispensable for further material development. Although molecular dynamics simulation and a simulation combined with randomly swapping atoms and vacancies have usually been used to investigate the segregation structures, they require more than ten thousand structures and energy calculations to reach the stable configuration. Although several mathematical or informatics approaches, for example, genetic algorithm and Bayesian optimization, have been proposed to solve such combination optimization problems, they required some hyper parameters which crucially affect efficiency and huge computations to tune these parameters. Furthermore, a parallelization of the computation task is often impossible in molecular dynamics simulation and Bayesian optimization because their structures are related to each other before and after the time or simulation steps. Here, we develop a Monte Carlo tree search algorithm for grain boundary segregation and apply it to determine the stable segregation configuration of copper Σ5[001]/(210) and Σ37[001]/(750) with silver impurities. We achieved a determination of the stable configuration by searching only 1% of all possible configurations. Furthermore, we found that the search path and the number of playouts at the branch provide important insight to comprehend the background of the search. In the present case, the search path was identical to the sites with the spatially larger sites.


Journal Details

This article was published in the following journal.

Name: The Journal of chemical physics
ISSN: 1089-7690
Pages: 241741


DeepDyve research library

PubMed Articles [6342 Associated PubMed Articles listed on BioPortfolio]

Origin of fast oxide ion diffusion along grain boundaries in Sr-doped LaMnO.

The prospect of significantly enhanced oxide ion diffusion along grain boundaries in Sr-doped LaMnO3 (LSM) was investigated by means of density functional theory calculations applied to a Σ5 (3 1 0)[...

Revealing Grain Boundary Sliding from Textures of a Deformed Nanocrystalline Pd-Au Alloy.

Employing a recent modeling scheme for grain boundary sliding [Zhao et al. Adv. Eng. Mater.2017, doi:10.1002/adem.201700212], crystallographic textures were simulated for nanocrystalline fcc metals de...

Response Formalism within Full Configuration Interaction Quantum Monte Carlo: Static Properties and Electrical Response.

We formulate a general, arbitrary-order stochastic response formalism within the Full Configuration Interaction Quantum Monte Carlo framework. This modified stochastic dynamic allows for the exact res...

Local observation of phase-segregation in mixed-halide perovskite.

Mixed-halide perovskites have emerged as promising materials for optoelectronics due to their tunable bandgap in the entire visible region. A challenge remains however in the photo-induced phase-segre...

Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum Monte Carlo.

We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determin...

Clinical Trials [1543 Associated Clinical Trials listed on BioPortfolio]

A Pilot Study to Investigate the Clinical Utility of the Peregrine Monte Carlo Dose Calculation System for Radiation Therapy Treatment Planning

The utility of PEREGRINE Monte Carlo calculations for radiation treatment planning in a clinical setting will be assessed by comparing results with other fully three-dimensional programs. ...

Oat Phenolics Bioavailability

A diet rich in whole grain is inversely associated with cardiovascular disease risk and this benefit could be partly attributed to the phenolic acid content of whole grains. The exact abso...

Whole Grain and Mood

The purpose of the study is to investigate, in healthy middle age subjects, effects of whole grain rye on cognitive functions, mood, and cardiovasculair risk markers

Improving Resilience With Whole Grain Wheat

This study investigates the health benefits of whole grain wheat on cardiovascular/ cardio-metabolic health, including glucose metabolism, by means of applying a mixed meal challenge. This...

PK Analysis of Moxifloxacin in the Treatment of CAP

At the Department of Infectious Diseases, Aarhus Denmark, moxifloxacin is used in the empirical treatment of severe community-acquired pneumonia (CAP). This study was designed to determine...

Medical and Biotech [MESH] Definitions

In statistics, a technique for numerically approximating the solution of a mathematical problem by studying the distribution of some random variable, often generated by a computer. The name alludes to the randomness characteristic of the games of chance played at the gambling casinos in Monte Carlo. (From Random House Unabridged Dictionary, 2d ed, 1993)

The orderly segregation of CHROMOSOMES during MEIOSIS or MITOSIS.

SEEDS used as a major nutritional source, most often the grain from the POACEAE family.

A hardy grain crop, rye, grown in northern climates. It is the most frequent host to ergot (CLAVICEPS), the toxic fungus. Its hybrid with TRITICUM is TRITICALE, another grain.

UNSATURATED FATTY ACIDS that contain at least one double bond in the trans configuration, which results in a greater bond angle than the cis configuration. This results in a more extended fatty acid chain similar to SATURATED FATTY ACIDS, with closer packing and reduced fluidity. HYDROGENATION of unsaturated fatty acids increases the trans content.

Quick Search


DeepDyve research library

Searches Linking to this Article