A. V. Karavaev

All-Russian Scientific Research Institute of Technical Physics

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V. V. Dremov

All-Russian Scientific Research Institute of Technical Physics

Walter Gekelman

University of California, Los Angeles

K. Papadopoulos

Aristotle University of Thessaloniki

X. Shao

Jinhua Academy of Agricultural Sciences

Nail A. Gumerov

University of Maryland, College Park

A. Gigliotti

California Science Center

Patrick Pribyl

University of California, Los Angeles

A. S. Sharma

University of Southampton

G.V. Ionov

All-Russian Scientific Research Institute of Technical Physics

S. Vincena

University of California, Los Angeles

Cooperative Institutions

All-Russian Scientific Research Institute of Technical Physics

University of Maryland, College Park

University of California, Los Angeles

CEA DAM Île-de-France

Los Alamos National Laboratory

Russian Academy of Sciences

Ural Branch of the Russian Academy of Sciences

National University of Science and Technology

Lomonosov Moscow State University

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A method of solid–solid phase equilibrium calculation by molecular dynamics

Journal of Physics Condensed Matter (2016)

A. V. Karavaev V. V. Dremov

A method for evaluation of solid-solid phase equilibrium curves in molecular dynamics simulation for a given model of interatomic interaction is proposed. The method allows to calculate entropies of crystal phases and provides an accuracy comparable with that of the thermodynamic integration method by Frenkel and Ladd while it is much simpler in realization and less intense computationally. The accuracy of the proposed method was demonstrated in MD calculations of entropies for EAM potential for iron and for MEAM potential for beryllium. The bcc-hcp equilibrium curves for iron calculated for the EAM potential by the thermodynamic integration method and by the proposed one agree quite well.

Thermodynamic integration

Embedded atom model

Realization (probability)

Potential method

10.1088/0953-8984/28/49/495201

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Citations (1)

New design standards for concrete and reinforced-concrete dams

Hydrotechnical Construction (1978)

I. B. Sokolov S. A. Frid M. S. Lamkin A. V. Karavaev T. I. Sergeeva

Power engineering

10.1007/bf02304919

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Molecular dynamics evaluation of the impact of Ga, He, and vacancy concentration on the mechanical properties of Ga-stabilized δ-Pu

Journal of Nuclear Materials (2011)

V. V. Dremov A. V. Karavaev F.A. Sapozhnikov M.A. Vorobyova Dean L. Preston

Shear modulus

10.1016/j.jnucmat.2011.05.038

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Citations (18)

Direct atomistic simulations of metastable state destruction in titanium (β-α martensitic transition) caused by external influences

EPJ Web of Conferences (2021)

П. В. Чирков Roman M. Kichigin A. V. Karavaev V. V. Dremov

Large-scale classical molecular dynamics (CMD) is utilized to simulate the β→α phase transition in pure titanium. Samples with a metastable polycrystalline bcc structure are prepared using crystallization from liquid state and subsequent recrystallization at elevated temperatures. Controlling the heating-cooling regimes we prepared two different kinds of samples with coarse and fine grain structures. The metastable bcc samples were relaxed at temperatures noticeably lower than the equilibrium β-α transition temperature. During the following cooling of the samples down to room temperature, transitions to the α phase start. With the prepared metastable bcc samples of two kinds we perform the CMD study of the β→α transition under plain shock wave loading and imposed shear deformations. From the CMD simulations we obtain information about the transformation barriers, mechanisms, and kinetics. Results of CMD simulations suggest that grain boundaries hamper the hcp phase growth.

Metastability

Recrystallization (geology)

Diffusionless transformation

10.1051/epjconf/202125002011

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Pitch Angle Scattering of Electrons by Alfven Waves Generated with Rotating Magnetic Field Source

AGU Fall Meeting Abstracts (2010)

A. V. Karavaev X. Shao Nail A. Gumerov A. S. Sharma K. Papadopoulos

Pitch angle

Source

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Atomistic modeling of the dislocation dynamics and evaluation of static yield stress

EPJ Web of Conferences (2015)

A. V. Karavaev V. V. Dremov G.V. Ionov

Static strength characteristics of structural materials are of great importance for the analysis of the materials behaviour under mechanical loadings. Mechanical characteristics of structural materials such as elastic limit, strength limit, ultimate tensile strength, plasticity are, unlike elastic moduli, very sensitive to the presence of impurities and defects of crystal structure. Direct atomistic modeling of the static mechanical strength characteristics of real materials is an extremely difficult task since the typical time scales available for the direct modeling in the frames of classical molecular dynamics do not exceed a hundred of nanoseconds. This means that the direct atomistic modeling of the material deformation can be done for the regimes with rather high strain rates at which the yield stress and other mechanical strength characteristics are controlled by microscopic mechanisms different from those at low (quasi-static) strain rates. In essence, the plastic properties of structural materials are determined by the dynamics of the extended defects of crystal structure (edge and screw dislocations) and by interactions between them and with the other defects in the crystal. In the present work we propose a method that is capable to model the dynamics of edge dislocations in the fcc and hcp materials at dynamic deformations and to estimate the material static yield stress in the states of interest in the frames of the atomistic approach. The method is based on the numerical characterization of the stress relaxation processes in specially generated samples containing solitary edge dislocations.

Characterization

Stress relaxation

Structural material

10.1051/epjconf/20159404007

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Citations (4)

Equilibrium thermodynamics of radiation defect clusters in δ-phase Pu–Ga alloys

Journal of Nuclear Materials (2015)

A. V. Karavaev V. V. Dremov G.V. Ionov

Helmholtz free energy

Metastability

Thermodynamic integration

Lattice (music)

10.1016/j.jnucmat.2015.11.015

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Citations (14)

Pitch Angle Scattering of Energetic Particles by Waves Generated from a Rotating Magnetic Field Source

AGUFM (2009)

X. Shao A. V. Karavaev A. S. Sharma K. Papadopoulos Nail A. Gumerov

Pitch angle

Source

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Molecular dynamics characterization of thermodynamic and mechanical properties of Pu as dependent upon alloying additions and defects concentration. Part I

Journal of Nuclear Materials (2008)

V. V. Dremov A. V. Karavaev S.I. Samarin F.A. Sapozhnikov M. A. Zocher

Characterization

10.1016/j.jnucmat.2008.10.037

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Citations (20)

ETUDE DE LA RESISTANCE A LA TRACTION D'UN BETON EN FONCTION DU GRADIENT DES DEFORMATIONS DANS UNE SECTION

L F Bonyushko A. V. Karavaev

ON DONNE LES RESULTATS D'ETUDES FAITES SUR DES EPROUVETTES POUR CONNAITRE COMMENT VARIENT LA DEFORMATION LIMITE D'UN BETON ET SA RESISTANCE A LA TRACTION, DANS L'HYPOTHESE D'UN COMPORTEMENT ELASTIQUE DU MATERIAU ; ON COMPARE LES VALEURS EXPERIMENTALES OBTENUES POUR DIVERS CAS DE CHARGEMENT ET DIFFERENTES DIMENSIONS D'EPROUVETTES AVEC LES VALEURS CALCULEES A L'AIDE D'UNE RELATION APPROCHEE PROPOSEE PAR LES AUTEURS. (A).

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