arXiv subjects

Richard D. James

Publications and source records attributed to Richard D. James.

33 records · Page 2Linked to original sources

arXiv2020

Bounds on the energy of a soft cubic ferromagnet with large magnetostriction

We complete the analysis initiated in [5] on the micromagnetics of cubic ferromagnets in which the role of magnetostriction is significant. We prove ansatz-free lower bounds for the scaling of the total micromagnetic energy including magnetostriction contribution, for a two-dimensional sample. This corresponds to the micromagnetic energy-per-unit-length of an infinitely thick sample. A consequence of our analysis is an explanation of the multi-scale zig-zag Landau state patterns recently reported in single crystal Galfenol disks from an energetic viewpoint. Our proofs combines a number of well-developed techniques in energy-driven pattern formation with a recent regularity result for the kinetic formulation of the Eikonal equation of Ghiraldin and Lamy.

math.AP↗

arXiv2020

Origami and materials science

Origami, the ancient art of folding thin sheets, has attracted increasing attention for its practical value in diverse fields: architectural design, therapeutics, deployable space structures, medical stent design, antenna design and robotics. In this survey article we highlight its suggestive value for the design of materials. At continuum level the rules for constructing origami have direct analogs in the analysis of the microstructure of materials. At atomistic level the structure of crystals, nanostructures, viruses and quasicrystals all link to simplified methods of constructing origami. Underlying these linkages are basic physical scaling laws, the role of isometries, and the simplifying role of group theory. Non-discrete isometry groups suggest an unexpected framework for the possible design of novel materials.

cond-mat.soft↗

arXiv2020

Experimentally correlating thermal hysteresis and phase compatibility in multifunctional Heusler alloys

Thermal hysteresis is recognized as one of the main drawbacks for cyclical applications of magnetocaloric and ferromagnetic shape memory materials with first order transformations. As such, the challenge is to develop strategies that improve the compatibility between the phases involved in the transitions and study its influence on thermal hysteresis. With this purpose, we explore the thermal, structural and magnetic properties of the Ni2Mn1-xCuxGa0.84Al0.16 Heusler alloys. The alloys present a thermal hysteresis reduction of ~60% when the Cu content in the compound varies from x = 0.10 to x = 0.25, with a minimum hysteresis width of 6 K being achieved. We applied the geometric non-linear theory of martensite to address the phase compatibility, quantified by the parameter lambda2, the middle eigenvalue of the transformation stretch tensor, and found that the minimum of hysteresis is associated with a better crystallographic compatibility (lambda2 closer to 1) between the austenite and martensite phases. In addition, we show that the valley-like properties of hysteresis found in the Ni2Mn1-xCuxGa0.84Al0.16 compounds is present in several other alloys in the literature. These results provide new pathways to understand as well as to masters the phase compatibility and ultimately achieve a low thermal hysteresis in multifunctional Heusler alloys.

cond-mat.mtrl-sci↗

arXiv2020

The designs and deformations of rigidly and flat-foldable quadrilateral mesh origami

Rigidly and flat-foldable quadrilateral mesh origami is the class of quadrilateral mesh crease patterns with one fundamental property: the patterns can be folded from flat to fully-folded flat by a continuous one-parameter family of piecewise affine deformations that do not stretch or bend the mesh-panels. In this work, we explicitly characterize the designs and deformations of all possible rigidly and flat-foldable quadrilateral mesh origami. Our key idea is a rigidity theorem (Theorem 3.1) that characterizes compatible crease patterns surrounding a single panel and enables us to march from panel to panel to compute the pattern and its corresponding deformations explicitly. The marching procedure is computationally efficient. So we use it to formulate the inverse problem: to design a crease pattern to achieve a targeted shape along the path of its rigidly and flat-foldable motion. The initial results on the inverse problem are promising and suggest a broadly useful engineering design strategy for shape-morphing with origami.

cond-mat.soft↗

arXiv2019

Branching of twins in shape memory alloys revisited

We study the branching of twins appearing in shape memory alloys at the interface between austenite and martensite. In the framework of three-dimensional non-linear elasticity theory, we propose an explicit, low-energy construction of the branched microstructure, generally applicable to any shape memory material without restrictions on the symmetry class of martensite or on the geometric parameters of the interface. We show that the suggested construction follows the expected energy scaling law, i.e., that (for the surface energy of the twins being sufficiently small) the branching leads to energy reduction. Furthermore, the construction can be modified to capture different features of experimentally observed microstructures without violating this scaling law. By using a numerical procedure, we demonstrate that the proposed construction is able to predict realistically the twin width and the number of branching generations in a Cu-Al-Ni single crystal.

cond-mat.mtrl-sci↗

arXiv2019

Helical Miura Origami

We characterize the phase-space of all Helical Miura Origami. These structures are obtained by taking a partially folded Miura parallelogram as the unit cell, applying a generic helical or rod group to the cell, and characterizing all the parameters that lead to a globally compatible origami structure. When such compatibility is achieved, the result is cylindrical-type origami that can be manufactured from a suitably designed flat tessellation and "rolled-up" by a rigidly foldable motion into a cylinder. We find that the closed Helical Miura Origami are generically rigid to deformations that preserve cylindrical symmetry, but multistable. We are inspired by the ways atomic structures deform [1] to develop two broad strategies for reconfigurability: motion by slip, which involves relaxing the closure condition; and motion by phase transformation, which exploits multistability. Taken together, these results provide a comprehensive description of the phase-space of cylindrical origami, as well as quantitative design guidance for their use as actuators or metamaterials that exploit twist, axial extension, radial expansion, and symmetry.

cond-mat.soft↗

arXiv2019

Long time asymptotics for homoenergetic solutions of the Boltzmann equation. Hyperbolic-dominated case

In this paper we continue the formal analysis of the long-time asymptotics of the homoenergetic solutions for the Boltzmann equation that we began in [18]. They have the form $f\left( x,v,t\right) =g\left(v-L\left( t\right) x,t\right) $ where $L\left( t\right) =A\left(I+tA\right) ^{-1}$ where $A$ is a constant matrix. Homoenergetic solutions satisfy an integro-differential equation which contains, in addition to the classical Boltzmann collision operator, a linear hyperbolic term. Depending on the properties of the collision kernel the collision and the hyperbolic terms might be of the same order of magnitude as $t\to\infty$, or the collision term could be the dominant one for large times, or the hyperbolic term could be the largest. The first case has been rigorously studied in [17]. Formal asymptotic expansions in the second case have been obtained in [18]. All the solutions obtained in this case can be approximated by Maxwellian distributions with changing temperature. In this paper we focus in the case where the hyperbolic terms are much larger than the collision term for large times (hyperbolic-dominated behavior). In the hyperbolic-dominated case it does not seem to be possible to describe in a simple way all the long time asymptotics of the solutions, but we discuss several physical situations and formulate precise conjectures. We give explicit formulas for the relationship between density, temperature and entropy for these solutions. These formulas differ greatly from the ones at equilibrium.

math-ph↗

arXiv2019

Phase transformations and compatibility in helical structures

We systematically study phase transformations from one helical structure to another. Motivated in part by recent work that relates the presence of compatible interfaces with properties such as the hysteresis and reversibility of a phase transformation [35, 33, 12, 28], we give necessary and sufficient conditions on the structural parameters of two helical phases such that they are compatible. We show that, locally, four types of compatible interface are possible: vertical, horizontal, helical and elliptical. We discuss the mobility of these interfaces and give examples of systems of interfaces that are mobile and could be used to fully transform a helical structure from one phase to another. These results provide a basis for the tuning of helical structural parameters so as to achieve compatibility of phases. In the case of transformations in crystals, this kind of tuning has led to materials with exceptionally low hysteresis and dramatically improved resistance to transformational fatigue. Compatible helical transformations with low hysteresis and fatigue resistance would exhibit an unusual shape memory effect involving both twist and extension, and may have potential applications as new artificial muscles and actuators.

cond-mat.soft↗

arXiv2018

Long time asymptotics for homoenergetic solutions of the Boltzmann equation. Collision-dominated case

In this paper we present a formal analysis of the long-time asymptotics of a particular class of solutions of the Boltzmann equation, known as homoenergetic solutions, which have the form $f\left( x,v,t\right)=g\left( v-L\left( t\right) x,t\right)$ where $L\left( t\right) =A\left(I+tA\right) ^{-1}$ with the matrix $A$ describing a shear flow or a dilatation or a combination of both. We began this study in \cite{JNV1}. Homoenergetic solutions satisfy an integro-differential equation which contains, in addition to the classical Boltzmann collision operator, a linear hyperbolic term. In \cite{JNV1} it has been proved rigorously the existence of self-similar solutions which describe the change of the average energy of the particles of the system in the case in which there is a balance between the hyperbolic and the collision term. In this paper we focus in homoenergetic solutions for which the collision term is much larger than the hyperbolic term (collision-dominated behavior). In this case the long time asymptotics for the distribution of velocities is given by a time dependent Maxwellian distribution with changing temperature.

math-ph↗

arXiv2017

Self-similar profiles for homoenergetic solutions of the Boltzmann equation: particle velocity distribution and entropy

In this paper we study a class of solutions of the Boltzmann equation which have the form $f\left( x,v,t\right) =g\left( v-L\left( t\right) x,t\right) $ where $L\left( t\right) =A\left( I+tA\right) ^{-1}$ with the matrix $A$ describing a shear flow or a dilatation or a combination of both. These solutions are known as homoenergetic solutions. We prove existence of homoenergetic solutions for a large class of initial data. For different choices for the matrix $A$ and for different homogeneities of the collision kernel, we characterize the long time asymptotics of the velocity distribution for the corresponding homoenergetic solutions. For a large class of choices of $A$ we then prove rigorously the existence of self-similar solutions of the Boltzmann equation. The latter are non Maxwellian distributions and describe far-from-equilibrium flows. For Maxwell molecules we obtain exact formulas for the $H$-function for some of these flows. These formulas show that in some cases, despite being very far from equilibrium, the relationship between density, temperature and entropy is exactly the same as in the equilibrium case. We make conjectures about the asymptotics of homoenergetic solutions that do not have self-similar profiles.

math-ph↗

arXiv2015

Twisted X-rays: incoming waveforms yielding discrete diffraction patterns for helical structures

Conventional X-ray methods use incoming plane waves and result in discrete diffraction patterns when scattered at crystals. Here we find, by a systematic method, incoming waveforms which exhibit discrete diffraction patterns when scattered at helical structures. As examples we present simulated diffraction patterns of carbon nanotubes and tobacco mosaic virus. The new incoming waveforms, which we call twisted waves due to their geometric shape, are found theoretically as closed-form solutions to Maxwell's equations. The theory of the ensuing diffraction patterns is developed in detail. A twisted analogue of the Von Laue condition is seen to hold, with the peak locations encoding the symmetry and the helix parameters, and the peak intensities indicating the electronic structure in the unit cell. If suitable twisted X-ray sources can in the future be realized experimentally, it appears from our mathematical results that they will provide a powerful tool for directly determining the detailed atomic structure of numerous biomolecules and nanostructures with helical symmetries. This would eliminate the need to crystallize those structures or their subunits.

physics.optics↗

arXiv2015

Determination of the stretch tensor for structural transformations

The transformation stretch tensor plays an essential role in the evaluation of conditions of compatibility between phases and the use of the Cauchy-Born rule. This tensor is difficult to measure directly from experiment. We give an algorithm for the determination of the transformation stretch tensor from x-ray measurements of structure and lattice parameters. When evaluated on some traditional and emerging phase transformations the algorithm gives unexpected results.

cond-mat.mtrl-sci↗

arXiv2014

A spectral scheme for Kohn-Sham density functional theory of clusters

Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method based on eigenfunction expansion, we formulate a spectral method designed towards solving the Kohn-Sham equations for clusters. This allows for efficient calculation of the electronic structure of clusters (and molecules) with high accuracy and systematic convergence properties without the need for any artificial periodicity. The basis functions in this method form a complete orthonormal set and are expressible in terms of spherical harmonics and spherical Bessel functions. Computation of the occupied eigenstates of the discretized Kohn-Sham Hamiltonian is carried out using a combination of preconditioned block eigensolvers and Chebyshev polynomial filter accelerated subspace iterations. Several algorithmic and computational aspects of the method, including computation of the electrostatics terms and parallelization are discussed. We have implemented these methods and algorithms into an efficient and reliable package called ClusterES (Cluster Electronic Structure). A variety of benchmark calculations employing local and non-local pseudopotentials are carried out using our package and the results are compared to the literature. Convergence properties of the basis set are discussed through numerical examples. Computations involving large systems that contain thousands of electrons are demonstrated to highlight the efficacy of our methodology. The use of our method to study clusters with arbitrary point group symmetries is briefly discussed.

physics.comp-ph↗

arXiv2013

Study of the cofactor conditions: conditions of supercompatibility between phases

The cofactor conditions, introduced in James and Zhang, are conditions of compatibility between phases in martensitic materials. They consist of three subconditions: i) the condition that the middle principal stretch of the transformation stretch tensor $\mathbf U$ is unity ($λ_2 = 1$), ii) the condition $\mathbf a \cdot \mathbf U\, \cof (\mathbf U^2 - \mathbf I)\mathbf n = 0$, where the vectors $\mathbf a$ and $\mathbf n$ are certain vectors arising in the specification of the twin system, and iii) the inequality ${\rm tr} \mathbf U^2 + \det \mathbf U^2 -(1/4) |\mathbf a|^2 |\mathbf n|^2\ge 2$. Together, these conditions are necessary and sufficient for the equations of the crystallographic theory of martensite to be satisfied for the given twin system but for any volume fraction f of the twins, $0 \le f \le 1$. This contrasts sharply with the generic solutions of the crystallographic theory which have at most two such volume fractions for a given twin system of the form $f^*$ and $1-f^*$. In this paper we simplify the form of the cofactor conditions, we give their specific forms for various symmetries and twin types, we clarify the extent to which the satisfaction of the cofactor conditions for one twin system implies its satisfaction for other twin systems. In particular, we prove that the satisfaction of the cofactor conditions for either Type I or Type II twins implies that there are solutions of the crystallographic theory using these twins that have no elastic transition layer. We show that the latter further implies macroscopically curved, transition-layer-free austenite/martensite interfaces for Type I twins, and planar transition-layer-free interfaces for Type II twins which nevertheless permit significant flexibility of the martensite. We identify some real material systems nearly satisfying the cofactor conditions.

math-ph↗

arXiv2005

An elasticity theory for self-assembled protein lattices with application to the martensitic phase transition in bacteriophage T4 tail sheath

We propose an elasticity theory for one and two dimensional arrays of globular proteins for which the free energy is affected by relative position and relative rotation between neighboring molecules. The kinematics of such assemblies is described, the conditions of compatibility are found, a form of the free energy is given, and formulas for applied forces and moments are developed. It is shown that fully relaxed states of sheets consist of helically deformed sheets which themselves are composed of helical chains of molecules in rational directions. We apply the theory to the fascinating contractile deformation that occurs in the tail sheath of the virus bacteriophage T4, which aids its invasion of its bacterial host. Using electron density maps of extended and contracted sheath, we approximate the domains of each molecule by ellipsoids and then evaluate our formulas for the position and orientation of each molecule. We show that, with the resulting kinematic description, the configurations of extended and contracted tail sheath are generated by a simple formula. We proposed a constrained version of the theory based on measurements on extended and contracted sheath. Following a suggestion of Pauling [{\em Discussions of the Faraday Society} {\bf 13}, 170-6 (1953)], we develop a simple model of the molecular interaction. The resulting free energy is found to have a double-well structure. Certain simple deformations are studied (tension, torsion inflation); the theory predicts a first-order Poynting effect and some unexpected relations among moduli. Finally, the force of penetration is given, and a possibly interesting program of epitaxial growth and patterning of such sheets is suggested.

physics.bio-ph↗