Multiscale Modeling of Fracture Mechanics (Seeking Experimental Collaboration)
Abstract
A multiscale approach is employed to solve a center-cracked problem with the purpose to redefine fracture toughness and to simulate different modes of crack initiation and propagation. The specimen is divided into three regions: (1) far field, modeled by classical fracture mechanics, (2) near field, modeled by a multiscale field theory and analyzed by a generalized finite element method, and (3) crack tip atomic region, modeled by molecular dynamics. The exact and analytical solution of the far field is utilized as the boundary condition at the interface between the far field and the near field. The interface between the near field and the crack tip atomic region is treated by full blown interatomic forces. In this work, crystals of perovskite (barium titanate) and rocksalt (magnesia) have been studied. Fracture toughness at atomic scale is defined as a material property associated with instability of MD simulation. Mode I, mode II, and mixed mode fracture have been investigated as well. Numerical results will be presented and discussed.
Mode I

Mode II

Mixed Mode

Crack closure occuring at monotonically increasing load

Crack Propagation

Related Publication
- James Chen, X. Wang, H. Wang and J. D. Lee, “Multiscale Modeling of Dynamic Crack Propagation”, Engineering Fracture Mechanics, 55, 74-79, 2010
- James Chen and J. D. Lee, “Multiscale Modeling of Fracture of MgO: Sensitivity of Different Interatomic Potentials”, Theoretical and Applied Fracture Mechanics, 77, 736-743, 2010
- James Chen and J. D. Lee, “The Buckingham Catastrophe in Multiscale Modeling of Fracture”, International Journal of Theoretical and Applied Multiscale Mechanics, in review (Invited Paper)
- James Chen, and J. D. Lee, Multiscale Modeling of Fracture of Magnesia with Different Interatomic Potentials in the Proceeding of 16th US National Congress of Theoretical and Applied Mechanics, 2010 (CD-ROM)
- James Chen, and J. D. Lee, “Multiscale Modeling of Fracture of Magnesia with Different Interatomic Potentials”, 16th US National Congress of Theoretical and Applied Mechanics, PA, June 2010
- J. D. Lee and James Chen, “Sensitivity of Interatomic Potentials in Multiscale Modeling of Fracture”, 12th International Congress on Micromechanics (MESOMECHANICS 2010), Taipei, June 2010 (Invited Keynote Lecture)
- J. D. Lee and James Chen, Sensitivity of Interatomic Potentials in Multiscale Modeling of Fracturein Multiscaling of Synthetic and Natural systems with Self-Adaptive Capability, National Taiwan Univresity of Science and Technology, 41-44, 2010
- James Chen, X. Wang, H. Wang, and J. D. Lee, “A multiscale modeling of fracture mechanics”, US Congress of Computational Mechanics, Coloumbus, Ohio 2009
- James Chen, X. Wang, H. Wang, and J. D. Lee, “A multiscale modeling of dynamic crack propagation”, ASCE-ASME-SES joint Conference,Blacksburg, VA 2009
Resonace Analysis in Nano/Micro System
Abstract
Dynamic analysis of nano/micro bio-sensors based on a multiscale atomistic/continuum theory is introduced. We use a generalized finite element method (GFEM) to analyze a bio-sensor which has 3 × Na ×Np degrees of freedom, where Np is the number of representative unit cells and Na is the number of atoms per unit cell. The stiffness matrix is derived from interatomic potential between pairs of atoms. This work contains two studies: (1) the resonance analysis of nano bio-sensors with different amount of target analyte and (2) the dependence of resonance frequency on finite element mesh. We also examine the Courant-Friedrichs-Lewy (CFL) condition based on the highest resonance frequency. The CFL condition is the criterion for the time step used in the dynamic analysis by GFEM. Our studies can be utilized to predict the performance of micro/nano bio-sensors from atomistic perspective.
The shift of first fundamental frequency

Two different distributions of hybridization are studied. The first one assumes that the distribution is always uniform. The second one assumes the hybridization is randomly distributed based on hybridization percentage. In other words, if 40% of total target mass is attached, 40% of the whole surface is randomly covered. In Fig. 1, the numerical results show that these two cases are very similar. It implies the hybridization distribution does not affect the dynamic performance of micro/nano bio/chemical sensor.
Mesh dependence Test II for the 120-lattice specimen

It is observed the first resonance frequency is approaching a constant value as the finite element size approaching the lattice constant. This constant value is the same as one would observe from MD simulation. If the number of finite elements is small, then the finite element model tends to be stiffer than the one with more elements. In other words, the model with less number of elements makes the specimen artificially and mistakenly stiff. It explains why the first resonance frequency drops to instead of rising to the constant value. It is also seen that the finite element size which converges to the constant value is around one tenth of the specimen length. It means for specimen with length of 120 lattices, the element size needs to be at most 12 lattice constants.
CFL Condition (Time Step) vs. specimen size in one element

CFL Condition (Time Step) vs. Number of Finite Elements (in One Dimension). The specimen size is fixed to 6 lattice constants (in one dimension)

Figure 1 shows that the maximum time step, , is almost a constant due to the nonlocal effect, especially when the number of lattices is sufficiently large. In this case the specimen size changes from 1 lattice to 1000 lattices (in one dimension) but all in one finite element. Figure 2 shows when the number of elements increases, the maximum resonance frequency becomes larger and hence the required time step is getting smaller. In this case, the specimen size is fixed as lattices but the number of elements ranges from 1 to 6 in all directions.
Related Publication
- James Chen and J. D. Lee, “Atomistic Analysis of Micro/Nano Bio-sensors”,Interaction and Multiscale Mechanics, 3, 111-121, 2010
- James Chen and James D. Lee, Dynamic Characteristics of Nano/Micro Biosensors in Multiscaling of Synthetic and Natural systems with Self-Adaptive Capability, National Taiwan Univresity of Science and Technology, 77-80, 2010
- James Chen and J. D. Lee, “Dynamic Characteristics of Nano/Micro Biosensors”, 12th International Congress on Mesomechanics (MESOMECHANICS 2010), Taipei June 2010
- James Chen and J. D. Lee, "Dynamic Analysis of Biosensors", APS March Meeting, Portland, OR, 2010 (Accepted)
Theory of Nano Energy Harvesting (Seeking Experimental Collaboration)
Abstract
The electrical phenomenon are very differant from what we observe in marco scale. Various experimental approaches have been developed for harvesting energy from the environments based on thermoelectricity and piezoelectricity. Innovative nanotechnologies have been developed for converting mechanical energy into electric energy experimentally. It is noticed that theoretically, at nanoscale, the physical phenomena cannot be explained by classical continuum physics; instead one should resort to atomistic descriptions. Our Atomistic Field Theory Theory is an atom-embedded theory, which distinguishes crystalline solids from other states of matter by a periodic arrangement of the atoms; such a structure is called a Bravais lattice. Using AFT, we obtain balance of linear momentum. The sourcing term involves contact force (nano-piezoelectricity), body force (nano-ferroelectricity) and temperatre force (nano-thermoelectricity and nano-pyroelectricity). As the solution to the linear momentum, it is the atomic position. The polarization of each unit cell can be easily calculated by the atomic charge and atomic position. Furthermore, the induced electric potential and induced electric field are acquired.
In classical theory, how to relate the displacement to electric polarization is used to be linear theory. In our AFT, the electric polarization, induced electric potential and induced electric field are simultaneously connected with the atomic position as long as the solution to the balcne law of linear momentum is obtained. The computationl scheme (GFEM) has been also developped. It can calculate induced electric field by either all unit cells or representative unit cells depending on the efficiency and user's choice. This theory and computational scheme can serve to study multiscale modeling of electro-mechanical coupling, design nanogenerator and analyze nano piezoelectronicity and nano energy harvesting.
GFEM simulation result of induced electric potential in a monotonically increasing loading and later a low constant loading.

In this Case, the first 4000 step is for relaxation; the 4001-th step to the 11000-th step is for monotonically increasing displacement-type loading to 5 lattice constants. After the 11000-th step, the loading is fixed at 5 lattice constants. In this case, Fig. (a) to Fig. (d) shows the induced electric potential can be sustained in a monotonically increasing loading and later at a low constant loading. In this case, the induced electric potential is at maximum around 1 e/Bohr ( 27.2 volts).
Related Publication
- James Chen and J. D. Lee, "Atomistic Formulation of Nano-piezoelectrics of Barium Titanate", Nanoscience and Nanotechnology Letters, 2, 26-29, 2010
- James Chen and J. D. Lee, "Atomistic Field Theory of Nano Energy Harvesting", Journal of Computational and Theoretical Nanoscience, in press
- James Chen and J. D. Lee, "Fundamental Theory of Nanogenerator", APS APril Meeting, Washington DC, 2010
Micropolar Fluid Dynamics (MFD) and Computational Micropolar Fluid Dynamics (CMFD)
Abstract
Microcontinuum field theories provide additional degrees of freedom to incorporate the mciro-structure of the continuous medium. In this paper, the micropolar theory is briefly introduced. Extra rotating degrees of freedom not only widen the physical background of microfluidics and the fluid mechanics at micro/nano scale but also enlarge the capacity to address various features missing from the Navier-Stokes equations.
The second-order accurate Time-Centered Split Method (TCSM) is successfully incorporated with Chorin’s projection method to solve the Micropolar Fluid Dynamics (MFD). The present work discusses only the steady flow cases. Nevertheless, the unsteady terms in the MFD are taken into account rigorously and completely in the proposed numerical scheme. The developed discretization schemes in space are demonstrated with nearly second-order accuracy on multiple meshes.
This study initiates the development of a general purpose numerical solver for computational Micropolar fluid dynamics (CMFD). Interested readers may adopt the numerical methods developed in this paper to explore the feasibility of micropolar fluid dynamics on multiscale fluid mechanics problems.
Center Velocity in Cavity Flow

A big recirculation region can be clearly seen.
gyration in cavity flow

It is apparently seen that the fluid molecules spin clockwise below the top of the box and they spin counterclockwise at the both sides of the box. However the maximum of both spinning (clockwise and counterclockwise) does not occur on the sides because gyration is set to zero as boundary conditions.
Pressure Distribution in Cavity flow

The boundary of pressure is set as Neumann boundary condition while the reference point is set in the center of the box. In addition, the normalized pressure is 0.1.
Total Velocity in Cavity Flow

Using the concept of total velocity, it enables the observation of the gyration effect. In this example, the gyration tends to induce the formation of vortices at the bottom corners.
Related Publication
- James Chen, J. D. Lee and C. Liang, "Extention of Nonlinear Onsager Theory of Irreversibility," under review
- James Chen, J. D. Lee and C. Liang, "Electrodynamics of Micropolar Fluids," under review
- James Chen, C. Liang and J. D. Lee, "The Eigen System of Micropolar Fluid," in preparation
- James Chen, C. Liang and J. D. Lee, “Theory and simulation of Micropolar Fluid Dynamics”, Journal of nanoengineering and nanosystems, Accepted for publication