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Vol 22, No 5 (2019)

Article

Mesoscopic Structural States at the Nanoscale in Surface Layers of Titanium and Its Alloy Ti-6Al-4V in Ultrasonic and Electron Beam Treatment

Panin V.E., Panin A.V., Perevalova O.B., Shugurov A.R.

Abstract

Ultrasonic and electron beam treatment of commercial titanium VT1-0 and its alloy VT6 (Ti-6Al-4V) produces a nonequilibrium grain-subgrain hierarchical substructure in the surface layer, which causes a multiscale fragmentation of the material and reveals a damping effect. When cooled in the gradient temperature field (during electron beam treatment) and when the β phase of the initial alloy is destroyed by ultrasound, the high-temperature bcc structure of the surface layer undergoes a nonequilibrium phase transition into an hcp α-phase structure. The excess specific volume of the β phase is hierarchically distributed in the a phase through the growth of nonequilibrium α′ and α″ martensite, and in the form of local ω-phase precipitation along the grain boundaries of the α phase. The specific volume of the nonequilibrium phases exceeds the specific volume of the α phase. This eliminates the formation of micropores and causes material fragmentation at the micro- and nanoscale structural levels during the nonequilibrium β → α phase transition. The growing α′ laths cause the fragmentation of the α phase at the microscale level. The α″ laths grow within the nonequilibrium α′ laths; they have a thickness of ∼1.5 nm and fragment the material at the nanoscale level. This process is controlled by the electronic subsystem that creates nanoscale mesoscopic structural states for the formation of nonequilibrium martensite phases. The reversible elastoplastic deformation of the nonequilibrium martensite phases at the nanoscale level governs the damping effect of the surface layer subjected to ultrasonic or electron beam treatment. The generation of nanoscale mesoscopic structural states and the related new mechanism of reversible deformation in the conditions of broken translational invariance of the lattice in a deformable solid has been confirmed experimentally.

Physical Mesomechanics. 2019;22(5):345-354
pages 345-354 views

Formation of Point Defect Clusters in Metals with Grain Boundaries under Irradiation

Zolnikov K.P., Korchuganov A.V., Kryzhevich D.S., Chernov V.M., Psakhie S.G.

Abstract

Molecular dynamics simulations have been performed to investigate the defect structure evolution at different development stages of atomic displacement cascades with energies up to 50 keV in iron crystallites in the temperature range from 300 to 900 K. The number of surviving radiation defects in iron crystallites increases according to a power law with increasing energy of the primary knocked-on atom. An increase in the crystallite temperature slightly increases the number of surviving defects. It is found that atomic displacement cascades can lead to radiation-induced grain boundary migration due to the melting and crystallization of the radiation-damaged region. The crystallographic orientation of the irradiated free surface strongly affects the radiation damage behavior. Craters with adatom islands are formed on the (111) free surface, and vacancy loops are nucleated in the (110) near-surface region. Point defects aggregate into clusters of various types during the evolution of atomic displacement cascades. It is shown that the number of surviving point defect clusters can significantly decrease under uniaxial elastic compression.

Physical Mesomechanics. 2019;22(5):355-364
pages 355-364 views

The Role of Grain Boundaries in Rotational Deformation in Polycrystalline Titanium under Scratch Testing

Dmitriev A.I., Nikonov A.Y., Shugurov A.R., Panin A.V.

Abstract

The paper reports on a molecular dynamics simulation of plastic deformation in polycrystalline titanium under scratch testing with explicit account of crystallographic orientations determined by electron backscatter diffraction for individual Ti grains. The simulation shows that the presence of a grain boundary breaks the lattice translation invariance and induces a constrained strain zone in which the deformation changes its dislocation mechanism for rotations such that misoriented local regions appear near the grain boundary. The pattern of consistent dynamic rotations of atoms near the grain boundary is governed by the crystallographic orientation of grains. If the indenter sliding direction coincides with one of the easy slip directions of a loaded grain, the material in the grain boundary region is fragmented and atomic clusters move along the grain boundary plane from the surface deep into the material. The simulation results allow us to explain why the profile of scratches differs depending on the scratching direction.

Physical Mesomechanics. 2019;22(5):365-374
pages 365-374 views

Molecular Dynamics Study of the Evolution of Rotational Atomic Displacements in a Crystal Subjected to Shear Deformation

Dmitriev A.I., Nikonov A.Y., Filippov A.E., Psakhie S.G.

Abstract

The paper analyzes the redistribution of atomic displacements in an initially defect-free copper crystallite after shear deformation with emphasis on the evolution of dynamic structures formed by self-consistent collective atomic rotations. The analysis is based on an original technique which allows one to identify vortex motion in a vector variable space with a discrete step. The results of research show that the direction of consistent atomic motion in vortex structures varies with time and from vortex to vortex. Such spatial alternation of rotations in the material provides its continuity along the boundaries of vortex structures, and their time-variant direction ensures stress and strain transfer from the bulk of the loaded crystal to its peripheral free boundaries. When the strain goes above its critical value, such redistribution can lead to the formation of structural defects. Thus, the vortex structures formed by elastic atomic displacements can be considered as dynamic defects because they provide a way for internal relaxation in the loaded material.

Physical Mesomechanics. 2019;22(5):375-381
pages 375-381 views

Effect of Nanoscale Mesoscopic Structural States Associated with Lattice Curvature on the Mechanical Behavior of Fe-Cr-Mn Austenitic Steel

Panin V.E., Surikova N.S., Panin S.V., Shugurov A.R., Vlasov I.V.

Abstract

The paper explores the effect of high-temperature cross rolling followed by cold rolling on the internal structure of metastable Fe-Cr-Mn austenitic stainless steel, formation of nonequilibrium martensite ε and α′ phases in it, dynamic rotations on fracture surfaces, fatigue life under alternating bending, and wear resistance. Scratch testing revealed a strong increase in the damping effect in the formed hierarchical mesoscopic substructure that promotes the formation of a nanocrystalline grain structure, formation of hcp ε martensite and bcc α′ martensite in grains, formation of a vortical filamentary substructure on the fracture surface, and an increase in the high-cycle fatigue properties and wear resistance. These processes are associated with a high density of nanoscale mesoscopic structural states that arise in lattice curvature zones during high-temperature cross rolling followed by cold rolling with smooth rolls. The described effects are explained by the self-consistent mechanical behavior of hcp ε martensite laths in fcc austenite grains and bcc α′ martensite laths formed in cold rolling of the steel after high-temperature cross rolling.

Physical Mesomechanics. 2019;22(5):382-391
pages 382-391 views

Modeling of Localized Inelastic Deformation at the Mesoscale with Account for the Local Lattice Curvature in the Framework of the Asymmetric Cosserat Theory

Makarov P.V., Bakeev R.A., Smolin I.Y.

Abstract

In the paper, inelastic strain localization in homogeneous specimens and mesovolumes of a polycrystalline material is modeled based on the asymmetric theory of an elastoplastic Cosserat continuum in a two-dimensional formulation for plane strain. It is assumed that rotational deformation in loaded materials occurs due to the development of localized plastic deformation as well as bending and torsion of the material lattice at the micro- and nanoscale levels. For this reason, the parameters of the micropolar model are considered as functions of inelastic strain for each local mesovolume of the continuum. It is shown that the observed parabolic hardening can be attributed to a large extent to the development of rotational deformation modes, bending and torsion, and appearance of couple stresses in the loaded material. The modeling results indicate that if rotational deformation is stopped in the loaded material, its accommodation capacity decreases, the local and macroscopic inelastic strains sharply increase, leading to a much more rapid formation of fracture structures. Conversely, the formation of meso- and nanoscale substructures with high lattice curvature in materials promotes the activation of rotational deformation modes, reduction of localized strains, and relaxation of stress concentrators.

Physical Mesomechanics. 2019;22(5):392-401
pages 392-401 views

Multilevel Model for the Description of Plastic and Superplastic Deformation of Polycrystalline Materials

Trusov P.V., Sharifullina E.R., Shveykin A.I.

Abstract

Superplastic forming is promising for the manufacturing of complex-shaped metal parts and components. Superplastic conditions allow one to produce unwelded parts, to reduce the number of technological operations and forming forces, and thus to reduce tool wear. Optimal processing modes can be determined using mathematical models based on constitutive equations. However, there are serious difficulties in describing even the simplest uniaxial tests with superplastic behavior because of a very complex deformation scenario, which involves several interacting physical mechanisms with changing roles and significant structure evolution of the material. A similar situation is observed in technological processes involving superplasticity. The search for better technologies requires the mathematical models of material deformation that are able to describe changes in the structure and structure-dependent physicomechanical properties. The most promising in this respect is a multilevel crystal plasticity approach based on the introduction of internal variables and an explicit description of the material structure and physical deformation mechanisms. Here we propose a multilevel model for describing the behavior of polycrystalline metals and alloys with account for key plastic and superplastic deformation mechanisms, such as intragranular dislocation slip, crystal lattice rotation, and grain structure evolution. Special attention is paid to the description of grain boundary sliding, which is the leading mechanism in superplastic deformation, and accompanying accommodation mechanisms, such as grain boundary diffusion and dynamic recrystallization. When describing grain boundary sliding, viscous-to-plastic transitions along crystallite boundaries are considered explicitly, and the submodel is attributed to a separate structural level. The model takes into account the interaction between grain boundary sliding and intragranular slip. The influx of intragranular dislocations into the boundary increases the amount of defects in it (making it nonequilibrium), increases the boundary energy, and promotes grain boundary sliding. On the other hand, grain boundary sliding reduces the number of grain boundary defects and hence the resistance to intragranular slip. The obtained numerical results agree well with experimental data, showing that the proposed multilevel model is suitable for describing various inelastic deformation modes and transitions between them.

Physical Mesomechanics. 2019;22(5):402-419
pages 402-419 views

Effect of the Nanorod Size on Energy Absorption at the Microlevel under Cyclic Loading

Golovnev I.F., Golovneva E.I., Utkin A.V.

Abstract

Molecular dynamics simulations were performed to investigate the effect of the size of the simulated nanoscale system on energy absorption under cyclic loading, as well as on further damage and failure of the system. Two copper nanorods with perfect crystal structure were considered: a base rod measured 50 × 5 × 5 lattice cells and a larger nanorod measured 200 × 20 × 20 cells. It was found that energy absorption is greatly affected by the ratio between the number of atoms simulating the grip and the total number of atoms in the system. Irreversible damage to the crystal structure in the larger system can be seen by a sharp increase in the maximum dispersion of atomic planes. With increasing nanorod size, the transformation of the crystal structure in regions subjected to cyclic loading leads to the formation of symmetric regions with a different lattice type at the same cyclic loading parameters.

Physical Mesomechanics. 2019;22(5):420-431
pages 420-431 views

Quantum Infrastructure of Attosecond Sensors and Actuators of Nonequilibrium Physical Media in Smart Materials

Beznosyuk S.A., Maslova O.A., Zhukovsky M.S.

Abstract

The advances in new smart materials are linked with attosecond subatomic technologies which can create entangled subatomic electron pairs by attosecond hard ultraviolet and soft X rays in addition to one-electron excitations by femtosecond optical pulses. The quantum infrastructure of nonequilibrium physical media in smart materials is provided by the Fermi and Bose gas of quasi-electron excitations, and the quantum infrastructure of their space-time scales is specified by the quantum mechanisms of two-electron attophysics and one-electron femtochemistry. The primary scale is subatomic (1.0 pm to 0.1 nm), and the next scale is supra-atomic (0.1 to 10.0 nm), being the scale of nanoelectromechanical systems of sensors and actuators that provide self-organization in the space-time hierarchy of nano-, micro-, meso-, and macroscopic dissipative structures of nonequilibrium physical media in smart materials. Here we show that any quantum nanoelectromechanical system can alternately be a sensor and an actuator of dissipative structures with a two-clock cycle: an attosecond sensor of entangled two-electron excitations and a femtosecond actuator of electromechanical motion modes in a nonequilibrium physical medium. For such nanoelectromechanical sensors-actuators, the motion rhythm is three orders of magnitude faster than for femtosecond nanomolecular sensors of one-electron excitations and nanomolecular actuators of vibrationrotation modes in nonequilibrium physical media.

Physical Mesomechanics. 2019;22(5):432-438
pages 432-438 views