arXiv subjects

Valery I. Levitas

Publications and source records attributed to Valery I. Levitas.

At least 19 recordsLinked to original sources

arXiv2026

Coupled plastic strain- and stress-induced phase transformations and microstructure evolution in Fe-7%Mn alloy in a dynamic rotational diamond anvil cell

Studies of severe plastic deformation (SPD), microstructure evolution, and plastic strain-induced phase transformations (PTs) are crucial for various fundamental and applied disciplines and phenomena. However, they are performed either quasi-statically or at low strain rates and pressures. Here, in situ experiments in a dynamic rotational diamond anvil cell (dRDAC) on SPD and BCC<->HCP PTs at pressures up to 27.6 GPa, rotation rates up to 1,500 RPM, and strain rates up to 2,299/s are performed, considering Fe-7%Mn alloy as an example. Strong plastic straining leads to a unique mechanism and kinetics with simultaneous direct and reverse PTs, which has not been studied for any material. For quasi-static loading, we determine the kinetic parameters for strain-induced direct-reverse PTs and the stationary volume fraction $c$ versus pressure. During torsion at 1,000 and 1,500 RPM, $c$ does not change. After torsion stops, 51 minutes later, it increases by 31% at 1,000 RPM and $c$->0, 7 minutes later at 1,500 RPM. These findings contradict the general wisdom that strain-induced PTs occur only during straining and are governed by strain, independent of time; they reveal an alternative mechanism. It is revealed that the crystallite size of ~28(6) nm, microstrain ~0.0035(8), and dislocation density ~1.3(6)x$10^{15}$/$m^2$ in the HCP phase are steady during static compression and dynamic torsion, during and after the PT, and after torsion. These parameters are independent of pressure, plastic strain tensor, its path, strain rates, and $c$. The results obtained open fundamental research on combined strain- and stress-induced PTs and microstructure evolution under dynamic SPD and high pressure, with various important applications.

cond-mat.mtrl-sci↗

arXiv2026

Unveiling the Atomistic Mechanisms of Shear-Induced LDA$\leftrightarrow$HDA Transformations and Shear Banding in Amorphous Silicon under High Pressures

Large-scale molecular dynamics simulations of shear deformation under constant pressures of amorphous silicon, PT from low-density-amorphous (LDA) to high-density-amorphous (HDA) Si, and formation of shear bands (SBs) are performed using the state-of-the-art Gaussian Approximation Potential. The simulations reveal that LDA$\leftrightarrow$HDA shear-induced PTs occur simultaneously until reaching steady state. The developed mechanism-based analytical model well describes shear-strain-governed kinetics and steady states at all pressures, independent of shear stresses. Shear reduces the pressure for initiation and completion of LDA$\rightarrow$HDA PT by $4.36$ and $5.10$ GPa, respectively. Without PT at low pressure, shear-banding occurs, which is partially suppressed by PT at higher pressure with uniform deformation-PT at $9.8$ GPa. Despite the much larger shear and expected fraction of HDA, surprising sharp drop in the HDA atomic fraction within the SB was discovered. In bulk, Si deforms by atomic rearrangement in localized shear transformation zones with high nonaffine displacements, which trigger nucleation of HDA clusters within LDA and, concurrently, of LDA clusters within HDA, without growth and coalescence. In SB, a turbulent-like flow with swirls is revealed, which promotes reverse PT from HDA$\rightarrow$LDA more effectively. Transformation-induced plasticity in amorphous Si is revealed. The findings open up basic research into the mechanisms and kinetics of plastic strain-induced PTs in amorphous materials under high pressure, with numerous important applications.

cond-mat.mtrl-sci↗

arXiv2026

Pressure-Induced Martensitic Phase Transformation and Microstructure Evolution in nanograined $\text{Fe}\text{-}7\%\text{Mn}$ Alloy

The Fe-Mn-based alloys are receiving immense attention due to their applications in the third generation of advanced high-strength steels, owing to their high strength and ductility. A detailed in situ high-pressure structural phase transformation and microstructural evolution in nanograined $\text{Fe}\text{-}7\%\text{Mn}$ alloy has been performed using the axial synchrotron X-ray diffraction technique. The ambient BCC phase of $\text{Fe}\text{-}7\%\text{Mn}$ undergoes pressure-driven structural PT to the HCP phase at 11.4 GPa. Both BCC and HCP phases coexist up to 15.9 GPa; thereafter, they transform into a pure HCP phase, which remains stable up to the maximum pressure of 30.3 GPa. The XRD study reveals that the $(110)_{\mathrm{b}}$ dense crystallographic plane of the BCC lattice transforms into a densely packed $(002)_{\mathrm{h}}$ peak of the HCP lattice following the orientational relationship $(110)_{\mathrm{b}} \parallel (0001)_{\mathrm{h}}$ via diffusionless $ \mathrm{Burger's} $ martensitic crystallographic PT pathway. The evolution of crystallite size and microstrain with pressure shows a distinct change during the structural PT. The microstrain exhibits a sharp anomaly at around 10 GPa, suggesting that the microstructural changes precede the structural PT.

cond-mat.mtrl-sci↗

arXiv2025

Uncovering origins of heterogeneous superconductivity in La$_3$Ni$_2$O$_7$ using quantum sensors

The family of nickelate superconductors have long been explored as analogs of the high temperature cuprates. Nonetheless, the recent discovery that certain stoichiometric nickelates superconduct up to high $T_c$ under pressure came as a surprise. The mechanisms underlying the superconducting state remain experimentally unclear. In addition to the practical challenges posed by working in a high pressure environment, typical samples exhibit anomalously weak diamagnetic responses, which have been conjectured to reflect inhomogeneous `filamentary' superconducting states. We perform wide-field, high-pressure, optically detected magnetic resonance spectroscopy to image the local diamagnetic responses of as grown La$_3$Ni$_2$O$_7$ samples \emph{in situ}, using nitrogen vacancy quantum sensors embedded in the diamond anvil cell. These maps confirm significant inhomogeneity of the functional superconducting responses at the few micron scale. By spatially correlating the diamagnetic Meissner response with both the local tensorial stress environment, also imaged \emph{in situ}, and stoichiometric composition, we unravel the dominant mechanisms suppressing and enhancing superconductivity. Our wide-field technique simultaneously provides a broad view of sample behavior and excellent local sensitivity, enabling the rapid construction of multi-parameter phase diagrams from the local structure-function correlations observed at the sub-micron pixel scale.

cond-mat.supr-con↗

arXiv2025

Severe plastic deformations, mechanochemistry, and microstructure evolution under high pressure: In Situ Experiments, Four-Scale Theory, New Phenomena, and Rules

Processes involving severe plastic deformations (SPD) and phase transformations and chemical reactions (PTs/CRs) under high pressures are widespread for obtaining new nanostructured phases and their processing, mechanochemical synthesis, military applications, and nature. SPD strongly reduce the pressure required for PTs/CRs (by one-two orders of magnitude) and PT hysteresis; lead to hidden metastable phases, which cannot be obtained otherwise, and substitute reversible PTs/CRs with irreversible ones. This review is devoted to breakthroughs in understanding multifaceted interactions between high-pressure PTs/CRs, SPD, and microstructure evolution from the viewpoint of advanced mechanics and thermodynamics of materials under stress and plastic strain tensors. A novel concept of plastic strain-induced PTs/CRs under high pressure is explored using four-scale theory and simulations (from atomistic to nano- and scale-free phase-field approaches to macroscale) coupled to in situ experiments in traditional and rotational diamond anvil cells, and their integration. Its development revealed various phenomena and misinterpretations, resolved numerous puzzles, found the first general rules in these fields, and suggested ways for economic defect-induced synthesis of high-pressure phases and nanostructures. Coupled analytical/computational/experimental approaches are developed for complete characterization of occurring processes and finding all heterogeneous scalar and tensorial fields. Applications include high-pressure torsion, surface treatment, high-pressure tribology, PTs/CRs in shear bands leading to severe transformation/reaction-induced plasticity and self-blown-up processes, mechanisms of deep-focus earthquakes, the appearance of microdiamonds in low-pressure-temperature Earth crust, and the mechanochemical origin of life beyond Earth. Unresolved problems and future directions are outlined.

cond-mat.mtrl-sci↗

arXiv2025

Severe Plastic Deformation of Ceramics by High-Pressure Torsion: Review of Principles and Applications

Ceramics are typically brittle at ambient conditions due to their covalent or ionic bonding and limited dislocation activities. While plasticity, and occasionally superplasticity, can be achieved in ceramics at high temperatures through thermally activated phenomena, creep, and grain boundary sliding, their deformation at ambient temperature and pressure remains challenging. Processing under high pressure via the high-pressure torsion (HPT) method offers new pathways for severe plastic deformation (SPD) of ceramics. This article reviews recent advances in HPT processing of ceramics, focusing primarily on traditional ceramics (e.g., oxides, carbides, nitrides, oxynitrides) and to a lesser extent advanced ceramics (e.g., silicon, carbon, perovskites, clathrates). Key structural and microstructural features of SPD-processed ceramics are discussed, including phase transformations and the generation of nanograins and defects such as vacancies and dislocations. The properties and applications of these deformed ceramics are summarized, including powder consolidation, photoluminescence, bandgap narrowing, photovoltaics, photocatalysis (dye degradation, plastic waste degradation, antibiotic degradation, hydrogen production, CO2 conversion), electrocatalysis, thermoelectric performance, dielectric performance, and ion conductivity for Li-ion batteries. Additionally, the article highlights the role of HPT in synthesizing novel materials, such as high-entropy ceramics (particularly high-entropy oxides), black oxides, and high-pressure polymorphs, which hold promise for energy and environmental applications.

cond-mat.mtrl-sci↗

arXiv2025

Analytical and Scale-Free Phase-Field Studies of $α$ to $ω$ Phase Transformation in Single Crystal Zirconium under Nonhydrostatic Loadings

Zirconium (Zr) is an important engineering material with numerous practical applications. It undergoes martensitic $α$ to $ω$ phase transformation (PT) at pressures that vary from 0.67 GPa to 17 GPa under different loading conditions. Despite numerous experimental and theoretical studies, the effect of the nonhydrostatic stresses is not well understood. To separate the effect of nonhydrostatic stresses from the plastic deformation, a scale-free phase field approach (PFA) for multivariant $α$ to $ω$ PT in a single crystal Zr under general nonhydrostatic loadings is presented. Explicit conditions for the direct and reverse PTs between austenite and martensitic variants and between martensitic variants under general stress tensor are derived and analyzed. In particular, the effect of the deviatoric stresses on the PT pressures is elucidated. It is shown that their effect cannot explain much larger reduction in the transformation pressure observed during plastic flow, i.e., specific mechanisms of strain-induced phase transformations should be involved. Under assumption of the homogeneous fields in the sample, complete analytical solutions that include stress-strain curves during the PT, PT start and finish stresses (i.e., stress hysteresis), and volume fraction of the variants, are determined for different loadings. Finite element method (FEM) solutions are found for the phase field simulations of the microstructure evolution for the same loadings, as well as for two grains of the polycrystalline sample. Macroscopic averaged characteristics of the PFA solutions are well described by an analytical solution, which also simplifies their interpretations. Obtained results are in good qualitative agreement with existing experiments. In addition, some controversies of the previous approaches are analysed.

cond-mat.mtrl-sci↗

arXiv2024

Grain growth phenomenon during pressure-induced phase transformations at room temperature

Significant grain growth is observed during the high-pressure phase transformations (PTs) at room temperature within an hour for various materials. However, no existing theory explains this phenomenon since nanocrystals do not grow at room temperature even over a time span of several years because of slow diffusion. Here, we suggest a multistep mechanism for the grain growth during $α\rightarrowω$ PT in Zr. Phase interfaces and grain boundaries (GBs) coincide and move together under the action of a combined thermodynamic driving forces. Several intermediate steps for such motion are suggested and justified kinetically. Nonhydrostatic stresses due to volume reduction in the growing $ω$ grain promote continuous growth of the existing $ω$ grain instead of a new nucleation at other GBs. In situ synchrotron Laue diffraction experiments confirm the main predictions of the theory. The suggested mechanism provides a new insight into synergistic interaction between PTs and microstructure evolution.

cond-mat.mtrl-sci↗

arXiv2024

Quantitative kinetic rules for plastic strain-induced $α$-$ω$ phase transformation in Zr under high pressure

Plastic strain-induced phase transformations (PTs) and chemical reactions under high pressure are broadly spread in modern technologies, friction and wear, geophysics, and astrogeology. However, because of very heterogeneous fields of plastic strain $\mathbf{E}^{p}$ and stress $\mathbfσ$ tensors and volume fraction $c$ of phases in a sample compressed in a diamond anvil cell (DAC) and impossibility of measurements of $\mathbfσ$ and $\mathbf{E}^{p}$, there are no strict kinetic equations for them. Here, we develop combined experimental-computational approaches to determine all fields in strongly plastically predeformed Zr and kinetic equation for $α$-$ω$ PT consistent with experimental data for the entire sample. Kinetic equation depends on accumulated plastic strain (instead of time) and pressure and is independent of plastic strain and deviatoric stress tensors, i.e., it can be applied for various above processes. Our results initiate kinetic studies of strain-induced PTs and provide efforts toward more comprehensive understanding of material behavior in extreme conditions.

cond-mat.mtrl-sci↗

arXiv2024

Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band

Virtual melting (VM) as alternative deformation and stress relaxation mechanisms under extreme load is directly validated by molecular dynamics (MD) simulations of the simple shear of single crystal Si I at a temperature 1,383 K below the melting temperature. The shear band consisting of liquid Si is formed immediately after the shear instability while stress drops to zero. A thermodynamic criterion for VM, which depends on the ratio of the sample to shear band widths, is derived analytically and confirmed by MD simulations. With further shear, the VM immediately transforms to a mixture of low-density amorphous a-Si, Si I, and IV, which undergo cyclic transformations a-Si to and from Si I, a-Si to Si IV, and Si I to and from Si IV with volume fraction of phases mostly between 0.2 and 0.4 and non-repeatable nanostructure evolution. Such cyclic transformations produce additional important carriers for plastic deformation through transformation strain and transformation-induced plasticity due to volume change, which may occur in shear bands in various material systems but missed in experiments and simulations.

cond-mat.mtrl-sci↗

arXiv2024

Effect of particle size on the phase transformation behavior and equation of state of Si under hydrostatic loading

High-pressure synchrotron X-ray diffraction (XRD) studies have been conducted on three types of Si particles (micron, 100 nm, and 30 nm). The pressure for initiation of Si-I->Si-II phase transformation (PT) essentially increases with a reduction in particle size. For 30 nm Si particles, Si-I directly transforms to Si-XI by skipping the intermediate Si-II phase, which appears during the pressure release. The evolution of phase fractions of Si particles under hydrostatic compression is studied. The equation of state (EOS) of Si-I, Si-II, Si-V, and Si-XI for all three particle sizes is determined, and the results are compared with other studies. A simple iterative procedure is suggested to extract the EOS of Si-XI and Si-II from the data for a mixture of two and three phases with different pressures in each phase. Using previous atomistic simulations, EOS for Si-II is extended to ambient pressure, which is important for plastic strain-induced phase transformations. Surprisingly, the EOS of micron and 30 nm Si are identical, but different from 100 nm particles. In particular, the Si-I phase of 100 nm Si is less compressible than that of micron and 30 nm Si. The reverse Si-V->Si-I PT is observed for the first time after complete pressure release to the ambient for 100 nm particles.

cond-mat.mtrl-sci↗

arXiv2024

Effect of initial microstructure on its evolution and $α\rightarrow ω$ phase transition in Zr under hydrostatic loading

The first study of the effect of the initial microstructure on its evolution under hydrostatic compression before, during, and after the irreversible $α\rightarrowω$ phase transformation and during pressure release in Zr using in situ x-ray diffraction is presented. Two samples were studied: one is plastically pre-deformed Zr with saturated hardness and the other is annealed. Phase transformation $α\rightarrowω$ initiates at lower pressure for the pre-deformed sample but above volume fraction of $ω$ Zr $c= 0.7$, a larger volume fraction is observed for the annealed sample. This implies that the general theory based on the proportionality between the athermal resistance to the transformation and the yield strength must be essentially advanced. The crystal domain size significantly reduces, and microstrain and dislocation density increase during loading for both $α$ and $ω$ phases in their single-phase regions. For the $α$ phase, domain sizes are much smaller for prestrained Zr, while microstrain and dislocation densities are much higher. Despite the generally accepted concept that hydrostatic pressure does not cause plastic straining, it does and is estimated. The microstructure is not inherited during phase transformation. The significant evolution of the microstructure and its effect on phase transformation demonstrates that their postmortem evaluation does not represent the actual conditions during loading. A simple model for the initiation of the phase transformation involving microstrain is suggested. The results suggest that an extended experimental basis is required for the predictive models for the combined pressure-induced phase transformations and microstructure evolutions.

cond-mat.mtrl-sci↗

arXiv2023

In-situ study of rules of nanostructure evolution, severe plastic deformations, and friction under high pressure

Severe plastic deformations under high pressure are used to produce nanostructured materials but were studied ex-situ. We introduce rough diamond anvils to reach maximum friction equal to yield strength in shear and perform the first in-situ study of the evolution of the pressure-dependent yield strength and nanostructural parameters for severely pre-deformed Zr. ω-Zr behaves like perfectly plastic, isotropic, and strain-path-independent. This is related to reaching steady values of the crystallite size and dislocation density, which are pressure-, strain- and strain-path-independent. However, steady states for α-Zr obtained with smooth and rough anvils are different, which causes major challenge in plasticity theory.

cond-mat.mtrl-sci↗

arXiv2023

Plastic strain-induced phase transformations in silicon: drastic reduction of transformation pressures, change in transformation sequence, and particle size effect

Pressure-induced phase transformations (PTs) between numerous phases of Si, the most important electronic material, have been studied for decades. This is not the case for plastic strain-induced PTs. Here, we revealed in-situ various unexpected plastic strain-induced PT phenomena. Thus, for 100 nm Si, strain-induced PT Si-I to Si-II (and Si-I to Si-III) initiates at 0.4 GPa (0.6 GPa) versus 16.2 GPa ($\infty$, since it does not occur) under hydrostatic conditions; for 30 nm Si, it is 6.1 GPa versus $\infty$. The predicted theoretical correlation between the direct and inverse Hall-Petch effect of the grain size on the yield strength and the minimum pressure for strain-induced PT is confirmed for the appearance of Si-II. Retaining Si-II at ambient pressure and obtaining reverse Si-II to Si-I PT are achieved, demonstrating the possibilities of manipulating different synthetic paths.

cond-mat.mtrl-sci↗

arXiv2023

Simulations of multivariant Si I to Si II phase transformation in polycrystalline silicon with finite-strain scale-free phase-field approach

Scale-free phase-field approach (PFA) at large strains and corresponding finite element method (FEM) simulations for multivariant martensitic phase transformation (PT) from cubic Si I to tetragonal Si II in a polycrystalline aggregate are presented. Important features of the model are large and very anisotropic transformation strain tensor $\varepsilon_{t}=\{0.1753;0.1753; -0.447\}$ and stress-tensor dependent athermal dissipative threshold for PT, which produce essential challenges for computations. 3D polycrystals with 55 and 910 stochastically oriented grains are subjected to uniaxial strain- and stress-controlled loadings under periodic boundary conditions and zero averaged lateral strains. Coupled evolution of discrete martensitic microstructure, volume fractions of martensitic variants and Si II, stress and transformation strain tensors, and texture are presented and analyzed. Macroscopic variables effectively representing multivariant transformational behavior are introduced. Macroscopic stress-strain and transformational behavior for 55 and 910 grains are close (less than 10% difference). This allows the determination of macroscopic constitutive equations by treating aggregate with a small number of grains. Large transformation strains and grain boundaries lead to huge internal stresses of tens GPa, which affect microstructure evolution and macroscopic behavior. In contrast to a single crystal, the local mechanical instabilities due to PT and negative local tangent modulus are stabilized at the macroscale by arresting/slowing the growth of Si II regions by the grain boundaries and generating the internal back stresses. This leads to increasing stress during PT. The developed methodology can be used for studying similar PTs with large transformation strains and for further development by including plastic strain and strain-induced PTs.

cond-mat.mtrl-sci↗

arXiv2022

Effect of a Micro-scale Dislocation Pileup on the Atomic-Scale Multi-variant Phase Transformation and Twinning

In this paper, we perform concurrent atomistic-continuum (CAC) simulations to (i) characterize the internal stress induced by the microscale dislocation pileup at an atomically structured interface; (ii) decompose this stress into two parts, one of which is from the dislocations behind the pileup tip according to the Eshelby model and the other is from the dislocations at the pileup tip according to a super-dislocation model; and (iii) assess how such internal stresses contribute to the atomic-scale phase transformations (PTs), reverse PTs, and twinning. The main novelty of this work is to unify the atomistic description of the interface and the coarse-grained (CG) description of the lagging dislocations away from the interface within one single framework. Our major findings are: (a) the interface dynamically responds to a pileup by forming steps/ledges, the height of which is proportional to the number of dislocations arriving at the interface; (b) when the pre-sheared sample is compressed, a direct square-to-hexagonal PT occurs ahead of the pileup tip and eventually grows into a wedge shape; (c) upon a further increase of the loading, part of the newly formed hexagonal phase transforms back to the square phase. The square product phase resulting from this reverse PT forms a twin with respect to the initial square phase. All phase boundaries (PBs) and twin boundaries (TBs) are stationary and correspond to zero thermodynamic Eshelby driving forces; and (d) the stress intensity induced by a pileup consisting of 16 dislocations reduces the stress required for initiating a PT by a factor of 5.5, comparing with that in the sample containing no dislocations. This work is the first characterization of the behavior of PTs/twinning resulting from the reaction between a microscale dislocation slip and an atomically structured interface.

cond-mat.mes-hall↗

arXiv2022

Athermal resistance to phase interface motion due to precipitates: A phase field study

Athermal resistance to the motion of a phase interface due to a precipitate is investigated. The coupled phase field and elasticity equations are solved for the phase transformation (PT). The volumetric misfit strain due to the precipitate is included using the error and rectangular functions. Due to the presence of precipitates, the critical thermal driving forces remarkably differ between the direct and reverse PTs, resulting in a hysteresis behavior. For the precipitate radius small compared to the interface width, the misfit strain does not practically show any effect on the critical thermal driving force. Also, the critical thermal driving force value nonlinearly increases vs. the precipitate concentration for both the direct and reverse PTs. Change in the precipitate surface energy significantly changes the PT morphology and the critical thermal driving forces. The critical thermal driving force shows dependence on the misfit strain for large precipitate sizes compared to the interface width. For both the constant surface energy (CSE) and variable surface energy (VSE) boundary conditions (BCs) at the precipitate surface, the critical thermal driving force linearly increases vs. the misfit strain coefficient for the direct PT while it is almost independent of it for the reverse PT. For larger precipitates, the critical thermal driving force nonlinearly increases vs. the precipitate concentration for the direct PT. For the reverse PT, its value for the CSE BCs linearly increases vs. the precipitate concentration while it is independent of the precipitate concentration for the VSE BCs. Also, for any concentration, the VSE BCs result in higher thermal critical driving forces, a smaller hysteresis range, and a larger transformation rate. The critical microstructure and thermal driving forces are validated using the thermodynamic phase equilibrium condition for stationary interfaces.

cond-mat.mes-hall↗

arXiv2022

A multiphase phase-field study of three-dimensional martensitic twinned microstructures at large strains

A thermodynamically consistent multiphase phase-field approach for stress and temperature-induced martensitic phase transformation at the nanoscale and under large strains is developed. A total of N independent order parameters are considered for materials with N variants, where one of the order parameters describes A <-> M transformations and the remaining N-1 independent order parameters describe the transformations between the variants. A non-contradictory gradient energy is used within the free energy of the system to account for the energies of the interfaces. In addition, a non-contradictory kinetic relationships for the rate of the order parameters versus thermodynamic driving forces is suggested. As a result, a system of consistent coupled Ginzburg-Landau equations for the order parameters are derived. The crystallographic solution for twins within twins is presented for the cubic to tetragonal transformations. A 3D complex twins within twins microstructure is simulated using the developed phase-field approach and a large-strain-based nonlinear finite element method. A comparative study between the crystallographic solution and the simulation result is presented.

cond-mat.mtrl-sci↗