Matching Items (3)
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- All Subjects: Finite element method
- All Subjects: Metals--Inclusions.
- Creators: Rajagopalan, Jagannathan
Description
Commercially pure (CP) and extra low interstitial (ELI) grade Ti-alloys present excellent corrosion resistance, lightweight, and formability making them attractive materials for expanded use in transportation and medical applications. However, the strength and toughness of CP titanium are affected by relatively small variations in their impurity/solute content (IC), e.g., O, Al, and V. This increase in strength is due to the fact that the solute either increases the critical stress required for the prismatic slip systems ({10-10}<1-210>) or activates another slip system ((0001)<11-20>, {10-11}<11-20>). In particular, solute additions such as O can effectively strengthen the alloy but with an attendant loss in ductility by changing the behavior from wavy (cross slip) to planar nature. In order to understand the underlying behavior of strengthening by solutes, it is important to understand the atomic scale mechanism. This dissertation aims to address this knowledge gap through a synergistic combination of density functional theory (DFT) and molecular dynamics. Further, due to the long-range strain fields of the dislocations and the periodicity of the DFT simulation cells, it is difficult to apply ab initio simulations to study the dislocation core structure. To alleviate this issue we developed a multiscale quantum mechanics/molecular mechanics approach (QM/MM) to study the dislocation core. We use the developed QM/MM method to study the pipe diffusion along a prismatic edge dislocation core. Complementary to the atomistic simulations, the Semi-discrete Variational Peierls-Nabarro model (SVPN) was also used to analyze the dislocation core structure and mobility. The chemical interaction between the solute/impurity and the dislocation core is captured by the so-called generalized stacking fault energy (GSFE) surface which was determined from DFT-VASP calculations. By taking the chemical interaction into consideration the SVPN model can predict the dislocation core structure and mobility in the presence and absence of the solute/impurity and thus reveal the effect of impurity/solute on the softening/hardening behavior in alpha-Ti. Finally, to study the interaction of the dislocation core with other planar defects such as grain boundaries (GB), we develop an automated method to theoretically generate GBs in HCP type materials.
ContributorsBhatia, Mehul Anoopkumar (Author) / Solanki, Kiran N (Thesis advisor) / Peralta, Pedro (Committee member) / Jiang, Hanqing (Committee member) / Neithalath, Narayanan (Committee member) / Rajagopalan, Jagannathan (Committee member) / Arizona State University (Publisher)
Created2014
Description
Uranium Dioxide (UO2) is a significant nuclear fission fuel, which is widely used
in nuclear reactors. Understanding the influence of microstructure on thermo-mechanical behavior of UO2 is extremely important to predict its performance. In particular, evaluating mechanical properties, such as elasticity, plasticity and creep at sub-grain length scales is key to developing this understanding as well as building multi-scale models of fuel behavior with predicting capabilities. In this work, modeling techniques were developed to study effects of microstructure on Young’s modulus, which was selected as a key representative property that affects overall mechanical behavior, using experimental data obtained from micro-cantilever bending testing as benchmarks. Beam theory was firstly introduced to calculate Young's modulus of UO2 from the experimental data and then three-dimensional finite element models of the micro-cantilever beams were constructed to simulate bending tests in UO2 at room temperature. The influence of the pore distribution was studied to explain the discrepancy between predicted values and experimental results. Results indicate that results of tests are significantly affected by porosity given that both pore size and spacing in the samples are of the order of the micro-beam dimensions. Microstructure reconstruction was conducted with images collected from three-dimensional serial sectioning using focused ion beam (FIB) and electron backscattering diffraction (EBSD) and pore clusters were placed at different locations along the length of the beam. Results indicate that the presence of pore clusters close to the substrate, i.e., the clamp of the micro-cantilever beam, has the strongest effect on load-deflection behavior, leading to a reduction of stiffness that is the largest for any location of the pore cluster. Furthermore, it was also found from both numerical and i
analytical models that pore clusters located towards the middle of the span and close to the end of the beam only have a very small effect on the load-deflection behavior, and it is concluded that better estimates of Young's modulus can be obtained from micro- cantilever experiments by using microstructurally explicit models that account for porosity in about one half of the beam length close to the clamp. This, in turn, provides an avenue to simplify micro-scale experiments and their analysis.
in nuclear reactors. Understanding the influence of microstructure on thermo-mechanical behavior of UO2 is extremely important to predict its performance. In particular, evaluating mechanical properties, such as elasticity, plasticity and creep at sub-grain length scales is key to developing this understanding as well as building multi-scale models of fuel behavior with predicting capabilities. In this work, modeling techniques were developed to study effects of microstructure on Young’s modulus, which was selected as a key representative property that affects overall mechanical behavior, using experimental data obtained from micro-cantilever bending testing as benchmarks. Beam theory was firstly introduced to calculate Young's modulus of UO2 from the experimental data and then three-dimensional finite element models of the micro-cantilever beams were constructed to simulate bending tests in UO2 at room temperature. The influence of the pore distribution was studied to explain the discrepancy between predicted values and experimental results. Results indicate that results of tests are significantly affected by porosity given that both pore size and spacing in the samples are of the order of the micro-beam dimensions. Microstructure reconstruction was conducted with images collected from three-dimensional serial sectioning using focused ion beam (FIB) and electron backscattering diffraction (EBSD) and pore clusters were placed at different locations along the length of the beam. Results indicate that the presence of pore clusters close to the substrate, i.e., the clamp of the micro-cantilever beam, has the strongest effect on load-deflection behavior, leading to a reduction of stiffness that is the largest for any location of the pore cluster. Furthermore, it was also found from both numerical and i
analytical models that pore clusters located towards the middle of the span and close to the end of the beam only have a very small effect on the load-deflection behavior, and it is concluded that better estimates of Young's modulus can be obtained from micro- cantilever experiments by using microstructurally explicit models that account for porosity in about one half of the beam length close to the clamp. This, in turn, provides an avenue to simplify micro-scale experiments and their analysis.
ContributorsGong, Bowen (Author) / Peralta, Pedro (Thesis advisor) / Rajagopalan, Jagannathan (Committee member) / Solanki, Kiran (Committee member) / Arizona State University (Publisher)
Created2015
Description
A method for modelling the interactions of dislocations with inclusions has been developed to analyse toughening mechanisms in alloys. This method is different from the superposition method in that infinite domain solutions and image stress fields are not superimposed. The method is based on the extended finite element method (XFEM) in which the dislocations are modelled according to the Volterra dislocation model. Interior discontinuities are introduced across dislocation glide planes using enrichment functions and the resulting boundary value problem is solved through the standard finite element variational approach. The level set method is used to describe the geometry of the dislocation glide planes without any explicit treatment of the interface geometry which provides a convenient and an appealing means for describing the dislocation. A method for estimating the Peach-Koehler force by the domain form of J-integral is considered. The convergence and accuracy of the method are studied for an edge dislocation interacting with a free surface where analytical solutions are available. The force converges to the exact solution at an optimal rate for linear finite elements. The applicability of the method to dislocation interactions with inclusions is illustrated with a system of Aluminium matrix containing Aluminium-copper precipitates. The effect of size, shape and orientation of the inclusions on an edge dislocation for a difference in stiffness and coefficient of thermal expansion of the inclusions and matrix is considered. The force on the dislocation due to a hard inclusion increased by 8% in approaching the sharp corners of a square inclusion than a circular inclusion of equal area. The dislocation experienced 24% more force in moving towards the edges of a square shaped inclusion than towards its centre. When the areas of the inclusions were halved, 30% less force was exerted on the dislocation. This method was used to analyse interfaces with mismatch strains. Introducing eigenstrains equal to 0.004 to the elastic mismatch increased the force by 15 times for a circular inclusion. The energy needed to move an edge dislocation through a domain filled with circular inclusions is 4% more than that needed for a domain with square shaped inclusions.
ContributorsVeeresh, Pawan (Author) / Oswald, Jay (Thesis advisor) / Jiang, Hanqing (Committee member) / Liu, Yongming (Committee member) / Arizona State University (Publisher)
Created2016