Abstract:This volume contains 21 chapters on various topics in applied mathematics. The chapters have been written by 20 individuals, each of whom has been involved with the applications of mathematics, mostly in the physical sciences and engineering. The following topics are discussed in one or more chapters: basic analysis, vectors, tensors, complex variables, ordinary differential equations, partial differential equations, special functions, integral equations, transform methods, asymptotic methods, perturbation met… Show more
“…There are two equivalent approaches for extracting the elastic moduli from the atomistic description, 31,32 namely the method of the homogeneous deformations, [33][34][35] also called the Cauchy-Born hypothesis, 36 and the method of the long waves within lattice-dynamical theories. 31 For examples of the application of these classical methods to the in-plane response of graphene, see Refs.…”
Section: Finite Crystal Elasticity For Curved Monolayersmentioning
confidence: 99%
“…[33][34][35]42,46 The optical modes are the analog of the inner displacements in lattice dynamical theories. 32 Let denote the inner displacements field, which following Ref. 42, is defined in the undeformed body, previous to the ''macroscopic'' deformation ⌽.…”
Section: Constitutive Law For Graphenementioning
confidence: 99%
“…Consequently, as the crystalline solid deforms, lattice vectors undergo a linear transformation. 32,33,46 This approach is often abstracted through the Cauchy-Born rule: 36,40 aϭFA, ͑1͒…”
Section: Finite Crystal Elasticity For Curved Monolayersmentioning
A finite deformation continuum theory is derived from interatomic potentials for the analysis of the mechanics of carbon nanotubes. This nonlinear elastic theory is based on an extension of the Cauchy-Born rule called the exponential Cauchy-Born rule. The continuum object replacing the graphene sheet is a surface without thickness. The method systematically addresses both the characterization of the small strain elasticity of nanotubes and the simulation at large strains. Elastic moduli are explicitly expressed in terms of the functional form of the interatomic potential. The expression for the flexural stiffness of graphene sheets, which cannot be obtained from standard crystal elasticity, is derived. We also show that simulations with the continuum model combined with the finite element method agree very well with zero temperature atomistic calculations involving severe deformations.Peer ReviewedPostprint (published version
“…There are two equivalent approaches for extracting the elastic moduli from the atomistic description, 31,32 namely the method of the homogeneous deformations, [33][34][35] also called the Cauchy-Born hypothesis, 36 and the method of the long waves within lattice-dynamical theories. 31 For examples of the application of these classical methods to the in-plane response of graphene, see Refs.…”
Section: Finite Crystal Elasticity For Curved Monolayersmentioning
confidence: 99%
“…[33][34][35]42,46 The optical modes are the analog of the inner displacements in lattice dynamical theories. 32 Let denote the inner displacements field, which following Ref. 42, is defined in the undeformed body, previous to the ''macroscopic'' deformation ⌽.…”
Section: Constitutive Law For Graphenementioning
confidence: 99%
“…Consequently, as the crystalline solid deforms, lattice vectors undergo a linear transformation. 32,33,46 This approach is often abstracted through the Cauchy-Born rule: 36,40 aϭFA, ͑1͒…”
Section: Finite Crystal Elasticity For Curved Monolayersmentioning
A finite deformation continuum theory is derived from interatomic potentials for the analysis of the mechanics of carbon nanotubes. This nonlinear elastic theory is based on an extension of the Cauchy-Born rule called the exponential Cauchy-Born rule. The continuum object replacing the graphene sheet is a surface without thickness. The method systematically addresses both the characterization of the small strain elasticity of nanotubes and the simulation at large strains. Elastic moduli are explicitly expressed in terms of the functional form of the interatomic potential. The expression for the flexural stiffness of graphene sheets, which cannot be obtained from standard crystal elasticity, is derived. We also show that simulations with the continuum model combined with the finite element method agree very well with zero temperature atomistic calculations involving severe deformations.Peer ReviewedPostprint (published version
“…These kinetic equations, when inserted into local energy-balance and mass-balance equations, define an evolution of the system. In subsequent derivations, we follow and adapt the notation of Weiner (2002).…”
Section: Detailed Balance and Kinetic Relationsmentioning
We formulate a theory of non-equilibrium statistical thermodynamics for ensembles of atoms or molecules. The theory is an application of Jayne's maximum entropy principle, which allows the statistical treatment of systems away from equilibrium. In particular, neither temperature nor atomic fractions are required to be uniform but instead are allowed to take different values from particle to particle. In addition, following the Coleman-Noll method of continuum thermodynamics we derive a dissipation inequality expressed in terms of discrete thermodynamic fluxes and forces. This discrete dissipation inequality effectively sets the structure for discrete kinetic potentials that couple the microscopic field rates to the corresponding driving forces, thus resulting in a closed set of equations governing the evolution of the system. We complement the general theory with a variational meanfield theory that provides a basis for the formulation of computationally tractable approximations. We present several validation cases, concerned with equilibrium properties of alloys, heat conduction in silicon nanowires and hydrogen desorption from palladium thin films, that demonstrate the range and scope of the method and assess its fidelity and predictiveness. These validation cases are characterized by the need or desirability to account for atomiclevel properties while simultaneously entailing time scales much longer than * Corresponding author E-mail address: ortiz@caltech.edu (M. Ortiz). September 27, 2014 those accessible to direct molecular dynamics. The ability of simple meanfield models and discrete kinetic laws to reproduce equilibrium properties and long-term behavior of complex systems is remarkable.
Preprint submitted to Journal of the Mechanics and Physics of Solids
“…Arroyo and Belytschko [6], Zhang et al [7][8][9][10] and Jiang et al [11] have proposed nanoscale continuum theories for carbon nanotubes based on interatomic potentials for carbon. Based on the local harmonic approximation [12], Jiang et al [13] established a Enite-temperature continuum theory directly from the interatomic potential. The interatomic potential is incorporated into the continuum analysis via the constitutive model and the effect of Enite temperature is also taken into account.…”
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