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Special Issue "Computational Modeling and Simulation in Materials Study"

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A special issue of Materials (ISSN 1996-1944).

Deadline for manuscript submissions: closed (31 August 2013)

Special Issue Editor

Guest Editor
Prof. Dr. Somnath Ghosh

Department of Civil Engineering, Department of Mechanical Engineering, Johns Hopkins University, Latrobe 203, 3400 N. Charles Street, Baltimore, MD 21218, USA
Website | E-Mail
Fax: +410 516 7473
Interests: multi spatial and temporal scale modeling; composite and polycrystalline metallic materials; multi-scale material characterization; image based analysis; failure, fatigue and life prediction; thermal barrier coatings; computational nanotechnology; probabilistic methods in multi-scale modeling; biomaterials and design of bio-implant and prosthetics; coupled mechanical-electro-magnetic phenomena

Special Issue Information

Dear Colleagues,

This issue will address the following areas pertaining to the general theme of Computational Multi-scale Modeling. These include:
1. Modeling at Discrete Scales:   Computational models using quantum mechanics, molecular mechanics, discrete dislocation dynamics for different materials e.g. polymers, metals, and composites.
2. Time Scale Acceleration at Discrete and Continuum Scales: Methods to incorporate lower strain rates and longer time scales at lower length scales. In addition, multi-time scaling for scale bridging as well as phenomena involving disparate time scales.
3. Bottom up Homogenization Methods: This will establish rigorous homogenization and length-scale bridging methods for developing reduced order models. Particular emphasis will be on homogenized model representation, parameter identification and evolution laws at higher length scales from lower length scale phenomena.
4. Representative Volume Elements: This topic will be around what is RVE and why is it relevant for certain properties.
5. From Deterministic to Stochastic Modeling: This topic will extend deterministic methods to stochastic modeling for heterogeneous structures at each length scale.
6. Multi-scaling for Problems involving Instability and Failure: This topic will discuss various barriers in problems involving instability, localization and failure for heterogeneous materials. It will address top-down multi-scaling and adaptive methods for appropriate scale transcending.

Prof. Dr. Somnath Ghosh
Guest Editor

Submission

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. Papers will be published continuously (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are refereed through a peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Materials is an international peer-reviewed Open Access monthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1400 CHF (Swiss Francs).

Keywords

  • discrete scales
  • time scale acceleration
  • homogenization methods
  • representative volume element
  • deterministic to stochastic modeling
  • multi-scaling for instability and Failure

Published Papers (8 papers)

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Research

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Open AccessArticle The Influence of Grain Interactions on the Plastic Stability of Heterophase Interfaces
Materials 2014, 7(1), 302-322; doi:10.3390/ma7010302
Received: 1 November 2013 / Revised: 13 December 2013 / Accepted: 17 December 2013 / Published: 13 January 2014
Cited by 10 | PDF Full-text (2266 KB) | HTML Full-text | XML Full-text
Abstract
Two-phase bimetal composites contain both grain boundaries and bi-phase interfaces between dissimilar crystals. In this work, we use a crystal plasticity finite element framework to explore the effects of grain boundary interactions on the plastic stability of bi-phase interfaces. We show that neighboring
[...] Read more.
Two-phase bimetal composites contain both grain boundaries and bi-phase interfaces between dissimilar crystals. In this work, we use a crystal plasticity finite element framework to explore the effects of grain boundary interactions on the plastic stability of bi-phase interfaces. We show that neighboring grain interactions do not significantly alter interface plastic stability during plane strain compression. The important implications are that stable orientations at bimetal interfaces can be different than those within the bulk layers. This finding provides insight into bi-phase microstructural development and suggests a pathway for tuning interface properties via severe plastic deformation. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Materials Study)
Open AccessArticle A Bone-Thickness Map as a Guide for Bone-Anchored Port Implantation Surgery in the Temporal Bone
Materials 2013, 6(11), 5291-5301; doi:10.3390/ma6115291
Received: 31 August 2013 / Revised: 20 October 2013 / Accepted: 11 November 2013 / Published: 19 November 2013
Cited by 3 | PDF Full-text (486 KB) | HTML Full-text | XML Full-text
Abstract
The bone-anchored port (BAP) is an investigational implant, which is intended to be fixed on the temporal bone and provide vascular access. There are a number of implants taking advantage of the stability and available room in the temporal bone. These devices range
[...] Read more.
The bone-anchored port (BAP) is an investigational implant, which is intended to be fixed on the temporal bone and provide vascular access. There are a number of implants taking advantage of the stability and available room in the temporal bone. These devices range from implantable hearing aids to percutaneous ports. During temporal bone surgery, injuring critical anatomical structures must be avoided. Several methods for computer-assisted temporal bone surgery are reported, which typically add an additional procedure for the patient. We propose a surgical guide in the form of a bone-thickness map displaying anatomical landmarks that can be used for planning of the surgery, and for the intra-operative decision of the implant’s location. The retro-auricular region of the temporal and parietal bone was marked on cone-beam computed tomography scans and tridimensional surfaces displaying the bone thickness were created from this space. We compared this method using a thickness map (n = 10) with conventional surgery without assistance (n = 5) in isolated human anatomical whole head specimens. The use of the thickness map reduced the rate of Dura Mater exposition from 100% to 20% and suppressed sigmoid sinus exposures. The study shows that a bone-thickness map can be used as a low-complexity method to improve patient’s safety during BAP surgery in the temporal bone. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Materials Study)
Open AccessArticle Impact of Intragranular Substructure Parameters on the Forming Limit Diagrams of Single-Phase B.C.C. Steels
Materials 2013, 6(11), 5217-5233; doi:10.3390/ma6115217
Received: 29 August 2013 / Revised: 21 October 2013 / Accepted: 29 October 2013 / Published: 13 November 2013
PDF Full-text (1082 KB) | HTML Full-text | XML Full-text
Abstract
An advanced elastic-plastic self-consistent polycrystalline model, accounting for intragranular microstructure development and evolution, is coupled with a bifurcation-based localization criterion and applied to the numerical investigation of the impact of microstructural patterns on ductility of single-phase steels. The proposed multiscale model, taking into
[...] Read more.
An advanced elastic-plastic self-consistent polycrystalline model, accounting for intragranular microstructure development and evolution, is coupled with a bifurcation-based localization criterion and applied to the numerical investigation of the impact of microstructural patterns on ductility of single-phase steels. The proposed multiscale model, taking into account essential microstructural aspects, such as initial and induced textures, dislocation densities, and softening mechanisms, allows us to emphasize the relationship between intragranular microstructure of B.C.C. steels and their ductility. A qualitative study in terms of forming limit diagrams for various dislocation networks, during monotonic loading tests, is conducted in order to analyze the impact of intragranular substructure parameters on the formability of single-phase B.C.C. steels. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Materials Study)
Open AccessArticle Simulations and Measurements of Human Middle Ear Vibrations Using Multi-Body Systems and Laser-Doppler Vibrometry with the Floating Mass Transducer
Materials 2013, 6(10), 4675-4688; doi:10.3390/ma6104675
Received: 11 July 2013 / Revised: 25 September 2013 / Accepted: 29 September 2013 / Published: 22 October 2013
Cited by 3 | PDF Full-text (1512 KB) | HTML Full-text | XML Full-text
Abstract
The transfer characteristic of the human middle ear with an applied middle ear implant (floating mass transducer) is examined computationally with a Multi-body System approach and compared with experimental results. For this purpose, the geometry of the middle ear was reconstructed from μ-computer
[...] Read more.
The transfer characteristic of the human middle ear with an applied middle ear implant (floating mass transducer) is examined computationally with a Multi-body System approach and compared with experimental results. For this purpose, the geometry of the middle ear was reconstructed from μ-computer tomography slice data and prepared for a Multi-body System simulation. The transfer function of the floating mass transducer, which is the ratio of the input voltage and the generated force, is derived based on a physical context. The numerical results obtained with the Multi-body System approach are compared with experimental results by Laser Doppler measurements of the stapes footplate velocities of five different specimens. Although slightly differing anatomical structures were used for the calculation and the measurement, a high correspondence with respect to the course of stapes footplate displacement along the frequency was found. Notably, a notch at frequencies just below 1 kHz occurred. Additionally, phase courses of stapes footplate displacements were determined computationally if possible and compared with experimental results. The examinations were undertaken to quantify stapes footplate displacements in the clinical practice of middle ear implants and, also, to develop fitting strategies on a physical basis for hearing impaired patients aided with middle ear implants. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Materials Study)
Open AccessArticle Multiscale Microstructures and Microstructural Effects on the Reliability of Microbumps in Three-Dimensional Integration
Materials 2013, 6(10), 4707-4736; doi:10.3390/ma6104707
Received: 26 August 2013 / Revised: 8 October 2013 / Accepted: 16 October 2013 / Published: 22 October 2013
PDF Full-text (6261 KB) | HTML Full-text | XML Full-text
Abstract
The dimensions of microbumps in three-dimensional integration reach microscopic scales and thus necessitate a study of the multiscale microstructures in microbumps. Here, we present simulated mesoscale and atomic-scale microstructures of microbumps using phase field and phase field crystal models. Coupled microstructure, mechanical stress,
[...] Read more.
The dimensions of microbumps in three-dimensional integration reach microscopic scales and thus necessitate a study of the multiscale microstructures in microbumps. Here, we present simulated mesoscale and atomic-scale microstructures of microbumps using phase field and phase field crystal models. Coupled microstructure, mechanical stress, and electromigration modeling was performed to highlight the microstructural effects on the reliability of microbumps. The results suggest that the size and geometry of microbumps can influence both the mesoscale and atomic-scale microstructural formation during solidification. An external stress imposed on the microbump can cause ordered phase growth along the boundaries of the microbump. Mesoscale microstructures formed in the microbumps from solidification, solid state phase separation, and coarsening processes suggest that the microstructures in smaller microbumps are more heterogeneous. Due to the differences in microstructures, the von Mises stress distributions in microbumps of different sizes and geometries vary. In addition, a combined effect resulting from the connectivity of the phase morphology and the amount of interface present in the mesoscale microstructure can influence the electromigration reliability of microbumps. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Materials Study)
Figures

Open AccessArticle Electron Beam Melting and Refining of Metals: Computational Modeling and Optimization
Materials 2013, 6(10), 4626-4640; doi:10.3390/ma6104626
Received: 15 August 2013 / Revised: 7 October 2013 / Accepted: 9 October 2013 / Published: 18 October 2013
Cited by 4 | PDF Full-text (1665 KB) | HTML Full-text | XML Full-text
Abstract
Computational modeling offers an opportunity for a better understanding and investigation of thermal transfer mechanisms. It can be used for the optimization of the electron beam melting process and for obtaining new materials with improved characteristics that have many applications in the power
[...] Read more.
Computational modeling offers an opportunity for a better understanding and investigation of thermal transfer mechanisms. It can be used for the optimization of the electron beam melting process and for obtaining new materials with improved characteristics that have many applications in the power industry, medicine, instrument engineering, electronics, etc. A time-dependent 3D axis-symmetrical heat model for simulation of thermal transfer in metal ingots solidified in a water-cooled crucible at electron beam melting and refining (EBMR) is developed. The model predicts the change in the temperature field in the casting ingot during the interaction of the beam with the material. A modified Pismen-Rekford numerical scheme to discretize the analytical model is developed. These equation systems, describing the thermal processes and main characteristics of the developed numerical method, are presented. In order to optimize the technological regimes, different criteria for better refinement and obtaining dendrite crystal structures are proposed. Analytical problems of mathematical optimization are formulated, discretized and heuristically solved by cluster methods. Using important for the practice simulation results, suggestions can be made for EBMR technology optimization. The proposed tool is important and useful for studying, control, optimization of EBMR process parameters and improving of the quality of the newly produced materials. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Materials Study)
Open AccessArticle Homogenized Elastic Properties of Graphene for Small Deformations
Materials 2013, 6(9), 3764-3782; doi:10.3390/ma6093764
Received: 8 July 2013 / Revised: 26 August 2013 / Accepted: 27 August 2013 / Published: 3 September 2013
Cited by 4 | PDF Full-text (1704 KB) | HTML Full-text | XML Full-text
Abstract
In this paper, we provide the quantification of the linear and non-linear elastic mechanical properties of graphene based upon the judicious combination of molecular mechanics simulation results and homogenization methods. We clarify the influence on computed results by the main model features, such
[...] Read more.
In this paper, we provide the quantification of the linear and non-linear elastic mechanical properties of graphene based upon the judicious combination of molecular mechanics simulation results and homogenization methods. We clarify the influence on computed results by the main model features, such as specimen size, chirality of microstructure, the effect of chosen boundary conditions (imposed displacement versus force) and the corresponding plane stress transformation. The proposed approach is capable of explaining the scatter of the results for computed stresses, energy and stiffness and provides the bounds on graphene elastic properties, which are quite important in modeling and simulation of the virtual experiments on graphene-based devices. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Materials Study)

Review

Jump to: Research

Open AccessReview On the Role of Mechanics in Chronic Lung Disease
Materials 2013, 6(12), 5639-5658; doi:10.3390/ma6125639
Received: 3 September 2013 / Revised: 11 November 2013 / Accepted: 20 November 2013 / Published: 4 December 2013
Cited by 13 | PDF Full-text (36746 KB) | HTML Full-text | XML Full-text
Abstract
Progressive airflow obstruction is a classical hallmark of chronic lung disease, affecting more than one fourth of the adult population. As the disease progresses, the inner layer of the airway wall grows, folds inwards, and narrows the lumen. The critical failure conditions for
[...] Read more.
Progressive airflow obstruction is a classical hallmark of chronic lung disease, affecting more than one fourth of the adult population. As the disease progresses, the inner layer of the airway wall grows, folds inwards, and narrows the lumen. The critical failure conditions for airway folding have been studied intensely for idealized circular cross-sections. However, the role of airway branching during this process is unknown. Here, we show that the geometry of the bronchial tree plays a crucial role in chronic airway obstruction and that critical failure conditions vary significantly along a branching airway segment. We perform systematic parametric studies for varying airway cross-sections using a computational model for mucosal thickening based on the theory of finite growth. Our simulations indicate that smaller airways are at a higher risk of narrowing than larger airways and that regions away from a branch narrow more drastically than regions close to a branch. These results agree with clinical observations and could help explain the underlying mechanisms of progressive airway obstruction. Understanding growth-induced instabilities in constrained geometries has immediate biomedical applications beyond asthma and chronic bronchitis in the diagnostics and treatment of chronic gastritis, obstructive sleep apnea and breast cancer. Full article
(This article belongs to the Special Issue Computational Modeling and Simulation in Materials Study)

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