Application of spaces in conjugate coordinates for decoupling and calculating systems of phase equilibrium equations and searching for the minimum of the total energy in the framework DFT for physical materials science

2019 ◽  
Author(s):  
Alexander L. Udovsky
Keyword(s):  
Phase Equilibrium ◽  
Total Energy ◽  
Materials Science ◽  
Equilibrium Equations ◽  
Physical Materials

scholarly journals Эволюция структуры AlCoCrFeNi высокоэнтропийного сплава при облучении импульсным электронным пучком

2021 ◽  
Vol 91 (12) ◽  
pp. 1971
Author(s):  
Ю.Ф. Иванов ◽  
В.Е. Громов ◽  
С.В. Коновалов ◽  
Ю.А. Шлярова
Keyword(s):  
Materials Science ◽  
Structural Phase ◽  
Dendritic Structure ◽  
High Entropy Alloy ◽  
Second Phase ◽  
Initial State ◽  
High Entropy ◽  
Electron Beam Processing ◽  
Distribution Of Elements ◽  
Physical Materials

By the methods of modern physical materials science the change in structural-phase state of AlCoCrFeNi high-entropy alloy (HEA) of nonequiatomic composition obtained by the methods of wire arc additive technology (WAAM) after irradiation by electron beams with energy density of (10-30) J/cm2, durality of 50 μs, frequency 0.3 Hz is studied. In the initial state the alloy had a dendritic structure indicating the inhomogeneous distribution of elements. It is shown that electron beam processing forms the structure of high-velocity cellular crystallization with cell size of 100-200 nm, along boundaries of which the nanodimensional (15-30 nm) inclusions of the second phase enriched in Cr and Fe atoms are located.

Constraints on phase equilibrium equations

1988 ◽  
Vol 43 (4) ◽  
pp. 803-810 ◽  
Author(s):  
Eric Kvaalen ◽  
Daniel Tondeur
Keyword(s):  
Phase Equilibrium ◽  
Equilibrium Equations

scholarly journals Toward “green” mechanical simulations in materials science

2010 ◽  
pp. 365-388
Author(s):  
David Ryckelynck ◽  
Djamel Missoum Benziane ◽  
Andrey Musienko ◽  
Georges Cailletaud
Keyword(s):  
Materials Science ◽  
Electrical Energy ◽  
Governing Equations ◽  
Equilibrium Equations ◽  
Reduced Basis ◽  
Detailed Model ◽  
Mechanical Models ◽  
Computational Resources ◽  
Single Processor ◽  
Selection Of

Because of the developpement of materials science, there is a need to reduce the computational complexity of mechanical models. This paper aims to show that the Hyper Reduction method enables to reduce computational resources used for numerical simulations. Large mechanical models involving distributed nonlinearities require parallel computers to solve the governing equations related to these models. The proposed Hyper Reduction of such models provides reduced governing equations that enable simulations on a single-processor computer. This is achieved by using a reduced-basis and a selection of equilibrium equations of the detailed model. The use of a single processor during less time enables to save an amazing amount of the electrical energy during the numerical simulation.

scholarly journals Peer review declaration

2021 ◽  
Vol 1198 (1) ◽  
pp. 011002
Keyword(s):  
Peer Review ◽  
English Language ◽  
Materials Science ◽  
Associate Professor ◽  
Materials Science And Engineering ◽  
And Mathematics ◽  
Academy Of Sciences ◽  
Physical Materials ◽  
Scientific Standards

All papers published in this volume of IOP Conference Series: Materials Science and Engineering have been peer reviewed through processes administered by the Editors. Reviews were conducted by expert referees to the professional and scientific standards expected of a proceedings journal published by IOP Publishing. • Type of peer review: The examination was carried out by two experts. Since the number of all works is small - 15. All works were reviewed by two experts. When preparing for publications, we asked the authors to make two versions of articles in Russian and English language. Then the check was carried out first in Russian, then in English. The quality of the translation at the first stage of the check was checked by the Grammarly program - the site: https://www.grammarly.com/, at the second stage - it was assessed by a reviewer who has an excellent level of language English, Undrakh Mishigdorzhiin. • Conference submission management system: The conference was managed by the organizing committee Chairman V.I.Suslyaev, Ph.D., associate professor, TSU, Tomsk, a member of the organizing committee A.V. Nomoev., Doctor of Physics and Mathematics • Number of submissions received: 15 • Number of submissions sent for review: 15 • Number of submissions accepted: 15 • Acceptance Rate (Number of Submissions Accepted / Number of Submissions Received X 100): 100% • Average number of reviews per paper: 2 • Total number of reviewers involved: 2 • Any additional info on review process: The check was carried out by two experts. In the case of comments, errors, the need to add additional data to the peer-reviewed article, this was indicated to the authors of the article. They were corrected by the authors, re-checked by an expert for correcting comments, making changes and additions. • Contact person for queries: Name : Andrey Nomoev Affiliation: Institute of Physical Materials Science, Siberian Branch of the Russian Academy of Sciences Email : [email protected]

scholarly journals Diagrams of States of Single Flexible-Semiflexible Multi-Block Copolymer Chains: A Flat-Histogram Monte Carlo Study

Polymers ◽  
2019 ◽  
Vol 11 (5) ◽  
pp. 757 ◽  
Author(s):  
Daria Maltseva ◽  
Sergey Zablotskiy ◽  
Julia Martemyanova ◽  
Viktor Ivanov ◽  
Timur Shakirov ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Total Energy ◽  
Single Molecule ◽  
Materials Science ◽  
Monte Carlo Study ◽  
Monte Carlo Algorithm ◽  
Implicit Solvent ◽  
Multiblock Copolymer ◽  
Copolymer Chain ◽  
Selective Solvents

The combination of flexibility and semiflexibility in a single molecule is a powerful design principle both in nature and in materials science. We present results on the conformational behavior of a single multiblock-copolymer chain, consisting of equal amounts of Flexible (F) and Semiflexible (S) blocks with different affinity to an implicit solvent. We consider a manifold of macrostates defined by two terms in the total energy: intermonomer interaction energy and stiffness energy. To obtain diagrams of states (pseudo-phase diagrams), we performed flat-histogram Monte Carlo simulations using the Stochastic Approximation Monte Carlo algorithm (SAMC). We have accumulated two-Dimensional Density of States (2D DoS) functions (defined on the 2D manifold of macrostates) for a SF-multiblock-copolymer chain of length N = 64 with block lengths b = 4, 8, 16, and 32 in two different selective solvents. In an analysis of the canonical ensemble, we calculated the heat capacity and determined its maxima and the most probable morphologies in different regions of the state diagrams. These are rich in various, non-trivial morphologies, which are formed without any specific interactions, and depend on the block length and the type of solvent selectivity (preferring S or F blocks, respectively). We compared the diagrams with those for the non-selective solvent and reveal essential changes in some cases. Additionally, we implemented microcanonical analysis in the “conformational” microcanonical ( N V U , where U is the potential energy) and the true microcanonical ( N V E , where E is the total energy) ensembles with the aim to reveal and classify pseudo-phase transitions, occurring under the change of temperature.

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