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T. Lookman

Publications and source records attributed to T. Lookman.

At least 19 recordsLinked to original sources

Stochastic Replica Voting Machine Prediction of Stable Cubic and Double Perovskite Materials and Binary Alloys

A machine learning approach that we term the `Stochastic Replica Voting Machine' (SRVM) algorithm is presented and applied to a binary and a 3-class classification problems in materials science. Here, we employ SRVM to predict candidate compounds capable of forming stable perovskites and double perovskites and further classify binary ($AB$) solids. The results of our binary and ternary classifications compared well to those obtained by SVM and neural network algorithms.

cond-mat.mtrl-sci

Re-equilibration after quenches in athermal martensites:Conversion-delays for vapour to liquid domain-wall phases

Entropy barriers and ageing states appear in martensitic structural-transition models, slowly re-equilibrating after temperature quenches, under Monte Carlo dynamics. Concepts from protein folding and ageing harmonic oscillators turn out to be useful in understanding these nonequilibrium evolutions. We show how the athermal, non-activated delay time for seeded parent-phase austenite to convert to product-phase martensite, arises from an identified entropy barrier in Fourier space. In an ageing state of low Monte Carlo acceptances, the strain structure factor makes constant-energy searches for rare pathways, to enter a Brillouin zone `golf hole' enclosing negative energy states, and to suddenly release entropically trapped stresses. In this context, a stress-dependent effective temperature can be defined, that re-equilibrates to the quenched bath temperature.

cond-mat.mtrl-sci

Transition in heterogeneous dynamics across the morphological hierarchy in two-dimensional aggregates

Two-dimensional (2D) particulate aggregates formed due to competing interactions exhibit a range of non-equilibrium steady state morphologies from finite-size compact crystalline structures to non-compact string-like conformations. We report a transition in heterogeneous microscopic dynamics across this morphological hierarchy as a function of decreasing long-range repulsion relative to short-range attraction at a constant {\it low} density and temperature. Following a very slow cooling protocol to form steady state aggregates, we show that geometric frustration inherent to competing interactions assures non-ergodicity of the system, which in turn results in long-time sub diffusive relaxation of the same. Analysing individual particle trajectories generated by molecular dynamics, we identify {\it caging} dynamics of particles in compact clusters in contrast to the {\it bonding} scenario for non-compact ones. Finally, by monitoring temperature dependence, we present a generic relation between diffusivity and structural randomness of the aggregates, irrespective of their thermodynamic equilibrium.

cond-mat.soft

A Minimal description of morphological hierarchy in two-dimensional aggregates

A dimensionless parameter $\Lambda$ is proposed to describe a hierarchy of morphologies in two-dimensional (2D) aggregates formed due to varying competition between short-range attraction and long-range repul- sion. Structural transitions from finite non-compact to compact to percolated structures are observed in the configurations simulated by molecular dynamics at a constant temperature and density. Configurational randomness across the transition, measured by the two-body excess entropy $S_2$, exhibits data collapse with the average potential energy $\bar{\mathcal{E}}$ of the systems. Independent master curves are presented among $S_2$, the reduced second virial coefficient $B_2^*$ and $\Lambda$, justifying this minimal description. This work lays out a coherent basis for the study of 2D aggregate morphologies relevant to diverse nano- and bio-processes.

cond-mat.soft

Manipulation of the magnetic order parameter and the metal-insulator-transition of a manganite thin film with applied elastic stress

We measured the temperature dependence of the saturation magnetization (Ms) of a (La1-xPrx)1-yCayMnO3 (x ~ 0.60, y ~ 0.33) film as a function of applied bending stress. Stress producing a compressive strain of -0.01% along the magnetic easy axis increased the Curie temperature by ~6 K and the metal-insulator-transition by ~4 K. Regardless of whether or not stress is applied to the film, magnetic ordering occurs at temperatures significantly higher than the metal-insulator-transition temperature. The magnetization of the sample at the temperature of the metal-insulator-transition is approximately the site percolation threshold for a two-dimensional spin lattice.

cond-mat.str-el

Phase Diagram of Ferroelastic Systems in the Presence of Disorder: Analytical Model and Experimental Verification

There is little consensus on the nature of the glass state and its relationship to other strain states in ferroelastic materials which show the shape memory effect and superelasticity. We provide a thermodynamic interpretation of the known strain states, including precursory tweed and strain glass, by mapping the problem onto a spin model and analytically obtaining the phase diagram using real-space renormalization group methods. We further predict a spontaneous transition from the glass state to the ordered martensite phase. We verify this prediction by mapping out the experimental phase diagram for the ternary ferroelastic alloy Ti$_{50}$(Pd$_{50-x}$Cr$_x$) and demonstrate the emergence of the spontaneous transition. Our work thus provides a consistent framework to understand the various experimental and theoretical studies on the glassy behavior associated with ferroelastic materials.

cond-mat.mtrl-sci

Strain-induced metal-insulator phase coexistence and stability in perovskite manganites

We present a detailed study of a model for strain-induced metal-insulator phase coexistence in perovskite manganites. Both nanoscale and mesoscale inhomogeneities are self-consistently described using atomic scale modes and their associated constraint equations. We also examine the stability of domain configurations against uniform and nonuniform modifications of domain walls. Our results show that the long range interactions between strain fields and the complex energy landscape with multiple metastable states play essential roles in stabilizing metal-insulator phase coexistence, as observed in perovskite manganites. We elaborate on the modes, constraint equations, energies, and energy gradients that form the basis of our simulation results.

cond-mat.str-el

Effects of rare earth ion size on the stability of the coherent Jahn-Teller distortions in undoped perovskite manganites

We present a theoretical study on the relation between the size of the rare earth ions, often known as chemical pressure, and the stability of the coherent Jahn-Teller distortions in undoped perovskite manganites. Using a Keating model expressed in terms of atomic scale symmetry modes, we show that there exists a coupling between the uniform shear distortion and the staggered buckling distortion within the Jahn-Teller energy term. It is found that this coupling provides a mechanism by which the coherent Jahn-Teller distortion is more stabilized by smaller rare earth ions. We analyze the appearance of the uniform shear distortion below the Jahn-Teller ordering temperature, estimate the Jahn-Teller ordering temperature and its variation between NdMnO3 and LaMnO3, and obtain the relations between distortions. We find good agreement between theoretical results and experimental data.

cond-mat.mtrl-sci

Measurement of the coupling between applied stress and magnetism in a manganite thin film

We measured the magnetization depth profile of a (La1-xPrx)1-yCayMnO3 (x = 0.60\pm0.04, y = 0.20\pm0.03) film as a function of applied bending stress using polarized neutron reflectometry. From these measurements we obtained a coupling coefficient relating strain to the depth dependent magnetization. We found application of compressive (tensile) bending stress along the magnetic easy axis increases (decreases) the magnetization of the film.

cond-mat.mtrl-sci

Magnetic non-uniformity and thermal hysteresis of magnetism in a manganite thin film

We measured the chemical and magnetic depth profiles of a single crystalline (La$_{1-x}$Pr$_x$)$_{1-y}$Ca$_y$MnO$_{3-{\delta}}$ (x = 0.52\pm0.05, y = 0.23\pm0.04, {\delta} = 0.14\pm0.10) film grown on a NdGaO3 substrate using x-ray reflectometry, electron microscopy, electron energy-loss spectroscopy and polarized neutron reflectometry. Our data indicate that the film exhibits coexistence of different magnetic phases as a function of depth. The magnetic depth profile is correlated with a variation of chemical composition with depth. The thermal hysteresis of ferromagnetic order in the film suggests a first order ferromagnetic transition at low temperatures.

cond-mat.mtrl-sci

Tin telluride: a weakly co-elastic metal

We report resonant ultrasound spectroscopy (RUS), dilatometry/magnetostriction, magnetotransport, magnetization, specific heat, and $^{119}$Sn M\"ossbauer spectroscopy measurements on SnTe and Sn$_{0.995}$Cr$_{0.005}$Te. Hall measurements at $T=77$ K indicate that our Bridgman-grown single crystals have a $p$-type carrier concentration of $3.4 \times 10^{19}$ cm$^{-3}$ and that our Cr-doped crystals have an $n$-type concentration of $5.8 \times 10^{22}$ cm$^{-3}$. Although our SnTe crystals are diamagnetic over the temperature range $2\, \text{K} \leq T \leq 1100\, \text{K}$, the Cr-doped crystals are room temperature ferromagnets with a Curie temperature of 294 K. For each sample type, three-terminal capacitive dilatometry measurements detect a subtle 0.5 micron distortion at $T_c \approx 85$ K. Whereas our RUS measurements on SnTe show elastic hardening near the structural transition, pointing to co-elastic behavior, similar measurements on Sn$_{0.995}$Cr$_{0.005}$Te show a pronounced softening, pointing to ferroelastic behavior. Effective Debye temperature, $\theta_D$, values of SnTe obtained from $^{119}$Sn M\"ossbauer studies show a hardening of phonons in the range 60--115K ($\theta_D$ = 162K) as compared with the 100--300K range ($\theta_D$ = 150K). In addition, a precursor softening extending over approximately 100 K anticipates this collapse at the critical temperature, and quantitative analysis over three decades of its reduced modulus finds $\Delta C_{44}/C_{44}=A|(T-T_0)/T_0|^{-\kappa}$ with $\kappa = 0.50 \pm 0.02 $, a value indicating a three-dimensional softening of phonon branches at a temperature $T_0 \sim 75$ K, considerably below $T_c$. We suggest that the differences in these two types of elastic behaviors lie in the absence of elastic domain wall motion in the one case and their nucleation in the other.

cond-mat.mtrl-sci

Scaled free energies, power-law potentials, strain pseudospins and quasi-universality for first-order structural transitions

We consider ferroelastic first-order phase transitions with $N_{OP}$ order-parameter strains entering Landau free energies as invariant polynomials, that have $N_V$ structural-variant Landau minima. The total free energy includes (seemingly innocuous) harmonic terms, in the $n = 6 -N_{OP}$ {\it non}-order-parameter strains. Four 3D transitions are considered, tetragonal/orthorhombic, cubic/tetragonal, cubic/trigonal and cubic/orthorhombic unit-cell distortions, with respectively, $N_{OP} = 1, 2, 3 $ and 2; and $N_V = 2, 3, 4$ and 6. Five 2D transitions are also considered, as simpler examples. Following Barsch and Krumhansl, we scale the free energy to absorb most material-dependent elastic coefficients into an overall prefactor, by scaling in an overall elastic energy density; a dimensionless temperature variable; and the spontaneous-strain magnitude at transition $\lambda <<1$. To leading order in $\lambda$ the scaled Landau minima become material-independent, in a kind of 'quasi-universality'. The scaled minima in $N_{OP}$-dimensional order-parameter space, fall at the centre and at the $N_V$ corners, of a transition-specific polyhedron inscribed in a sphere, whose radius is unity at transition. The `polyhedra' for the four 3D transitions are respectively, a line, a triangle, a tetrahedron, and a hexagon. We minimize the $n$ terms harmonic in the non-order-parameter strains, by substituting solutions of the 'no dislocation' St Venant compatibility constraints, and explicitly obtain powerlaw anisotropic, order-parameter interactions, for all transitions. In a reduced discrete-variable description, the competing minima of the Landau free energies induce unit-magnitude pseudospin vectors, with $N_V +1$ values, pointing to the polyhedra corners and the (zero-value) center.

cond-mat.mtrl-sci

Influence of dislocations on the spatial variation of microstructure in martensites

The continuum theory of dislocations, as developed predominantly by Kröner and Kosevich, views each dislocation as a source of incompatibility of strains. We show that this concept can be employed efficiently in the Landau free energy functional to develop a mean-field mesoscopic model of materials with dislocations. The order parameters that represent the distortion of the parent phase (often of cubic symmetry) are written in terms of elastic strains which are themselves coupled by incompatibility constraints. Since the "strength" of the incompatibility depends on the local density of dislocations, the presence of dislocations affects the evolution of the microstructure and vice versa. An advantage of this formulation is that long range anisotropic interactions between dislocations appear naturally in the formulation of the free energy. Owing to the distortion of the crystal structure around dislocations, their presence in multiphase materials causes heterogeneous nucleation of the product phase and thus also shifts of the transformation temperature. This novel field-theoretical approach is very convenient as it allows to bridge the gap in studying the behavior of materials at the length and time scales that are not attainable by atomistic or macroscopic models.

cond-mat.mtrl-sci

On the incompatibility of strains and its application to mesoscopic studies of plasticity

Structural transitions are invariably affected by lattice distortions. If the body is to remain crack-free, the strain field cannot be arbitrary but has to satisfy the Saint-Venant compatibility constraint. Equivalently, an incompatibility constraint consistent with the actual dislocation network has to be satisfied in media with dislocations. This constraint can be incorporated into strain-based free energy functionals to study the influence of dislocations on phase stability. We provide a systematic analysis of this constraint in three dimensions and show how three incompatibility equations accommodate an arbitrary dislocation density. This approach allows the internal stress field to be calculated for an anisotropic material with spatially inhomogeneous microstructure and distribution of dislocations by minimizing the free energy. This is illustrated by calculating the stress field of an edge dislocation and comparing it with that of an edge dislocation in an infinite isotropic medium. We outline how this procedure can be utilized to study the interaction of plasticity with polarization and magnetization.

cond-mat.mtrl-sci

Atomistic studies of transformation pathways and energetics in plutonium

One of the most challenging problems in understanding the structural phase transformations in Pu is to determine the energetically favored, continuous atomic pathways from one crystal symmetry to another. This problem involves enumerating candidate pathways and studying their energetics to garner insight into instabilities and energy barriers. The purpose of this work is to investigate the energetics of two transformation pathways for the delta to alpha' transformation in Pu that were recently proposed [Lookman et al., Phys. Rev. Lett. 100:145504, 2008] on the basis of symmetry. These pathways require the presence of either an intermediate hexagonal closed-packed (hcp) structure or a simple hexagonal (sh) structure. A subgroup of the parent fcc and the intermediate hexagonal structure, which has trigonal symmetry, facilitates the transformation to the intermediate hcp or sh structure. Phonons then break the translational symmetry from the intermediate hcp or sh structure to the final monoclinic symmetry of the alpha' structure. We perform simulations using the modified embedded atom method (MEAM) for Pu to investigate these candidate pathways. Our main conclusion is that the path via hcp is energetically favored and the volume change for both pathways essentially occurs in the second step of the transformation, i.e. from the intermediate sh or hcp to the monoclinic structure. Our work also highlights the deficiency of the current state-of-the-art MEAM potential in capturing the anisotropy associated with the lower symmetry monoclinic structure.

cond-mat.mtrl-sci

Defect-induced incompatibility of elastic strains: dislocations within the Landau theory of martensitic phase transformations

In dislocation-free martensites the components of the elastic strain tensor are constrained by the Saint-Venant compatibility condition which guarantees continuity of the body during external loading. However, in dislocated materials the plastic part of the distortion tensor introduces a displacement mismatch that is removed by elastic relaxation. The elastic strains are then no longer compatible in the sense of the Saint-Venant law and the ensuing incompatibility tensor is shown to be proportional to the gradients of the Nye dislocation density tensor. We demonstrate that the presence of this incompatibility gives rise to an additional long-range contribution in the inhomogeneous part of the Landau energy functional and to the corresponding stress fields. Competition amongst the local and long-range interactions results in frustration in the evolving order parameter (elastic) texture. We show how the Peach-Koehler forces and stress fields for any distribution of dislocations in arbitrarily anisotropic media can be calculated and employed in a Fokker-Planck dynamics for the dislocation density. This approach represents a self-consistent scheme that yields the evolutions of both the order parameter field and the continuous dislocation density. We illustrate our method by studying the effects of dislocations on microstructure, particularly twinned domain walls, in an Fe-Pd alloy undergoing a martensitic transformation.

cond-mat.stat-mech

Pinning frequencies of the collective modes in $α$-uranium

Uranium is the only known element that features a charge-density wave (CDW) and superconductivity. We report a comparison of the specific heat of single-crystal and polycrystalline $α$-uranium. \red{Away from the the phase transition the specific heat of the polycrystal is larger than that of the single crystal, and the aim of this paper is to explain this difference.} In the single crystal we find excess contributions to the heat capacity at 41 K, 38 K, and 23 K, with a Debye temperature, $Θ_D$ = 256 K. In the polycrystalline sample the heat capacity curve is thermally broadened ($Θ_D$ = 184 K), but no excess heat capacity was observed. The excess heat capacity, $C_ϕ$ (taken as the difference between the single crystal and polycrystal heat capacities) is well described in terms of collective-mode excitations above their respective pinning frequencies. This attribution is represented by a modified Debye spectrum with two cutoff frequencies, a pinning frequency, $ν_o$, for the pinned CDW (due to grain boundaries in the polycrystal), and a normal Debye acoustic frequency occurring in the single crystal. We explain the 50-year-old difference in Debye temperatures between heat capacity and ultrasonic measurements.

cond-mat.other

Oscillating elastic defects: competition and frustration

We consider a dynamical generalization of the Eshelby problem: the strain profile due to an inclusion or "defect" in an isotropic elastic medium. We show that the higher the oscillation frequency of the defect, the more localized is the strain field around the defect. We then demonstrate that the qualitative nature of the interaction between two defects is strongly dependent on separation, frequency and direction, changing from "ferromagnetic" to "antiferromagnetic" like behavior. We generalize to a finite density of defects and show that the interactions in assemblies of defects can be mapped to XY spin-like models, and describe implications for frustration and frequency-driven pattern transitions.

cond-mat.mtrl-sci