Modeling and Model Reduction for Control and Optimization of Epitaxial Growth in a Commercial Rapid Thermal Chemical Vapor Deposition Reactor

In December 1996, a project was initiated at the Institute for Systems Research (ISR), under an agreement between Northrop GrummanElectronic Sensors and Systems Division (ESSD) and the ISR, to investigatethe epitaxial growth of silicon-germanium (Si-Ge) heterostructures in a commercial rapid thermal chemical vapor deposition (RTCVD) reactor. This report provides a detailed account of the objectives and results of work done on this project as of September 1997. The report covers two maintopics: modeling and model reduction. Physics-based models are developedfor thermal, fluid, and chemical mechanisms involved in epitaxial growth.Experimental work for model validation and determination of growth parameters is described. Due to the complexity and high computational demands of the models, we investigate the use of model reduction techniques to reduce the model complexity, leading to faster simulation and facilitating the use of standard control and optimization strategies

Atomistic Simulations of Ge on Amorphous Silica Substrates

High-quality Ge substrates have numerous applications, including high-efficiency III-V multijunction solar cells and photodetectors. But the high cost of single-crystalline Ge makes the use of Ge-on-Si virtual substrates more practical for device fabrication. However, the lattice mismatch between Ge and Si leads to a highly strained Ge layer when grown directly on the Si lattice. The high mismatch strain unavoidably leads to defects, primarily dislocations, that degrade the Ge film quality. Several approaches for mitigating these defects have been proposed, including selective epitaxial growth (SEG), in which one employs an amorphous layer (most often SiO2) as a mask to reduce the epitaxial contact between the Ge and Si lattices to lower the mismatch strain. SEG has been demonstrated to successfully produce high-quality Ge films on Si, although defects are not fully eliminated. Further improvements will require quantitative understanding of the underlying atomic-scale mechanisms. In this work, we present a computational framework to atomistically model the components of the SEG system (Si/SiO2/Ge). The model is validated by comparing predictions to experimental observations and ab initio calculations of various properties related to crystalline Si and Ge and amorphous SiO2, as well as combinations of these materials. The framework is then applied to study in detail the deposition of Ge on amorphous SiO2. It is shown that the simulations are able to access experimentally meaningful deposition conditions and reproduce several quantities related to the island size distribution. We then extend our simulation framework for deposition to include coarse projective integration (CPI). CPI is a multiscale modeling technique well-suited for situations, like atomic deposition, in which a system exhibits fast, stochastic processes, superposed onto slowly-evolving dynamics. In particular, we demonstrate an approach for generating atomistic configurations from limited knowledge of an island size distribution, which represents one of the key challenges in applying CPI to atomistic deposition. The results generated here should be easily adaptable to other deposition systems

Development of Hybrid Deterministic-Statistical Models for Irradiation Influenced Microstructural Evolution.

Ion irradiation holds promise as a cost-effective approach to developing structured nano--porous and nano--fiberous semiconductors. Irradiation of certain semiconductors leads to the development of these structures, with exception of the much desired silicon. Hybrid deterministic-statistical models were developed to better understand the dominating mechanisms during structuring. This dissertation focuses on the application of hybrid models to two different radiation damage behavior: (1) precipitate evolution in a binary two-phase system and (2) void nucleation induced nano--porous structuring. Phenomenological equations defining the deterministic behavior were formulated by considering the expected kinetic and phenomenological behavior. The statistical component of the models is based on the Potts Monte Carlo (PMC) method. It has been demonstrated that hybrid models efficiently simulate microstructural evolution, while retaining the correct kinetics and physics. The main achievement was the development of computational methods to simulate radiation induced microstructural evolution and highlight which processes and materials properties could be essential for nano--structuring. Radiation influenced precipitate evolution was modeled by coupling a set of non-linear partial differential equations to the PMC model. The simulations considered the effects of dose rate and interfacial energy. Precipitate growth becomes retarded with increased damage due to diffusion of the radiation defects countering capillarity driven precipitate growth. The effects of grain boundaries (GB) as sinks was studied by simulating precipitate growth in an irradiated bi-crystalline matrix. Qualitative comparison to experimental results suggest that precipitate coverage of the GB is due to kinetic considerations and increased interfacial energy effects. Void nucleation induced nano--porous/fiberous structuring was modeled by coupling rate theory equations, kinetic Monte Carlo swelling algorithm and the PMC model. Point defect (PD) diffusivities were parameterized to study their influence on nano--structuring. The model showed that PD kinetic considerations are able to describe the formation of nano--porous structures. As defects diffuse faster, void nucleation becomes limited due to the fast removal of the defects. It was shown that as the diffusivities' ratio diverges from unity, the microstructures become statistically similar and uniform. Consequently, the computational results suggest that nano--pore structuring require interstitials that are much faster than the slow diffusing vacancies, which accumulate and cluster into voids.PhDNuclear Engineering and Radiological SciencesUniversity of Michigan, Horace H. Rackham School of Graduate Studieshttp://deepblue.lib.umich.edu/bitstream/2027.42/111424/1/efrainhr_1.pd

Report / Institute für Physik

The 2014 Report of the Physics Institutes of the Universität Leipzig presents a hopefully interesting overview of our research activities in the past year. It is also testimony of our scientific interaction with colleagues and partners worldwide. We are grateful to our guests for enriching our academic year with their contributions in the colloquium and within the work groups. The open full professorship in the Institute for Experimental Physics I has been filled with an outstanding candidate. We could attract Prof. Ralf Seidel from the University of Münster. He is an expert in molecular biophysics that complements the existing strength in cellular biophysics. Prof. Hollands could fill all positions of his ERC Starting Grant, so that the work on the project \"Quantum Fields and Curvature – Novel Constructive Approach via Operator Product Expansion\" is now running at full pace. Within the Horizon 2020 project LOMID \"Large Cost-effective OLED Microdisplays and their Applications\" (2015-2017) with eight European partners including industry the semiconductor physics group contributes with transparent oxide devices. A joint laboratory for single ion implantation was established between the Leibniz-Institute for Surface Modification (IOM) and the university under the guidance of Profs. Rauschenbach and Meijer. The EU IRSES Network DIONICOS \"Dynamics of and in Complex Systems\", a consortium of 6 European and 12 non-European partners, including sites in England, France and Germany as well as in Russia, Ukraine, India, the United States and Venezuela, started in February 2014. In the next four years the Leipzig node headed by Prof. Janke will profit from the numerous international contacts this network provides. With a joint project, Prof. Kroy and Prof. Cichos participate in the newly established priority research programme SPP 1726 \"Microswimmers\", which started with a kick-off workshop in October 2014. In 2014 the International Graduate College \"Statistical Physics of Complex Systems\" run by the computational physics group has commenced its third 3-years granting period funded by Deutsch-Französische Hochschule (DFH-UFA). Besides the main partner Université de Lorraine in Nancy, France, now also Coventry University, UK, and the Institute for Condensed Matter Physis of the National Academy of Sciences of Ukraine in Lviv, Ukraine, participate as associated partners. During the last week of September the TCO2014 conference \"Transparent Conductive Oxides – Fundamentals and Applications\" took place in honor of the 100th anniversary of the death of Prof. Dr. KarlW. Bädeker. In 1907 Karl Bädeker had discovered transparent conductive materials and oxides in Leipzig. About a hundred participants joined for many invited talks from international experts, intense discussion and new cooperations. At the end of November the by now traditional 15th nternational Workshop on Recent Developments in Computational Physics \"CompPhys14\" organized by Prof. Janke took place in Leipzig. Around 60 scientists from over 10 different countries exchanged ideas and discussed recent progress in several fields of computational physics. Work has successfully continued in the Centers of Excellence (Sonderforschungsbereiche) SFB 762 \"Functionality ofOxide Interfaces\" and SFB TRR 102 \"Polymers under Multiple Constraints: Restricted and Controlled Molecular Order and Mobility\" (just renewed for 2015-2019). Our activities and success are only possible with the generous support fromvarious funding agencies for which we are very grateful and which is individually acknowledged in the brief reports

Modeling of metal nanocluster growth on patterned substrates and surface pattern formation under ion bombardment

This thesis addresses the metal nanocluster growth process on prepatterned substrates, the development of atomistic simulation method with respect to an acceleration of the atomistic transition states, and the continuum model of the ion-beam inducing semiconductor surface pattern formation mechanism. Experimentally, highly ordered Ag nanocluster structures have been grown on pre-patterned amorphous SiO^2 surfaces by oblique angle physical vapor deposition at room temperature. Despite the small undulation of the rippled surface, the stripe-like Ag nanoclusters are very pronounced, reproducible and well-separated. The first topic is the investigation of this growth process with a continuum theoretical approach to the surface gas condensation as well as an atomistic cluster growth model. The atomistic simulation model is a lattice-based kinetic Monte-Carlo (KMC) method using a combination of a simplified inter-atomic potential and experimental transition barriers taken from the literature. An effective transition event classification method is introduced which allows a boost factor of several thousand compared to a traditional KMC approach, thus allowing experimental time scales to be modeled. The simulation predicts a low sticking probability for the arriving atoms, millisecond order lifetimes for single Ag monomers and ≈1 nm square surface migration ranges of Ag monomers. The simulations give excellent reproduction of the experimentally observed nanocluster growth patterns. The second topic specifies the acceleration scheme utilized in the metallic cluster growth model. Concerning the atomistic movements, a classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements are considered as local transition events constrained in potential energy wells over certain local time periods. These processes are represented by Markov chains of multi-dimensional Boolean valued functions in three dimensional lattice space. The events inhibited by the barriers under a certain level are regarded as thermal fluctuations of the canonical ensemble and accepted freely. Consequently, the fluctuating system evolution process is implemented as a Markov chain of equivalence class objects. It is shown that the process can be characterized by the acceptance of metastable local transitions. The method is applied to a problem of Au and Ag cluster growth on a rippled surface. The simulation predicts the existence of a morphology dependent transition time limit from a local metastable to stable state for subsequent cluster growth by accretion. The third topic is the formation of ripple structures on ion bombarded semiconductor surfaces treated in the first topic as the prepatterned substrate of the metallic deposition. This intriguing phenomenon has been known since the 1960\'s and various theoretical approaches have been explored. These previous models are discussed and a new non-linear model is formulated, based on the local atomic flow and associated density change in the near surface region. Within this framework ripple structures are shown to form without the necessity to invoke surface diffusion or large sputtering as important mechanisms. The model can also be extended to the case where sputtering is important and it is shown that in this case, certain \\lq magic\' angles can occur at which the ripple patterns are most clearly defined. The results including some analytic solutions of the nonlinear equation of motions are in very good agreement with experimental observation

Modeling of metal nanocluster growth on patterned substrates and surface pattern formation under ion bombardment

This thesis addresses the metal nanocluster growth process on prepatterned substrates, the development of atomistic simulation method with respect to an acceleration of the atomistic transition states, and the continuum model of the ion-beam inducing semiconductor surface pattern formation mechanism. Experimentally, highly ordered Ag nanocluster structures have been grown on pre-patterned amorphous SiO2 surfaces by oblique angle physical vapor deposition at room temperature. Despite the small undulation of the rippled surface, the stripe-like Ag nanoclusters are very pronounced, reproducible and well-separated. The first topic is the investigation of this growth process with a continuum theoretical approach to the surface gas condensation as well as an atomistic cluster growth model. The atomistic simulation model is a lattice-based kinetic Monte-Carlo (KMC) method using a combination of a simplified inter-atomic potential and experimental transition barriers taken from the literature. An effective transition event classification method is introduced which allows a boost factor of several thousand compared to a traditional KMC approach, thus allowing experimental time scales to be modeled. The simulation predicts a low sticking probability for the arriving atoms, millisecond order lifetimes for single Ag monomers and about 1 nm square surface migration ranges of Ag monomers. The simulations give excellent reproduction of the experimentally observed nanocluster growth patterns. The second topic specifies the acceleration scheme utilized in the metallic cluster growth model. Concerning the atomistic movements, a classical harmonic transition state theory is considered and applied in discrete lattice cells with hierarchical transition levels. The model results in an effective reduction of KMC simulation steps by utilizing a classification scheme of transition levels for thermally activated atomistic diffusion processes. Thermally activated atomistic movements are considered as local transition events constrained in potential energy wells over certain local time periods. These processes are represented by Markov chains of multi-dimensional Boolean valued functions in three dimensional lattice space. The events inhibited by the barriers under a certain level are regarded as thermal fluctuations of the canonical ensemble and accepted freely. Consequently, the fluctuating system evolution process is implemented as a Markov chain of equivalence class objects. It is shown that the process can be characterized by the acceptance of metastable local transitions. The method is applied to a problem of Au and Ag cluster growth on a rippled surface. The simulation predicts the existence of a morphology dependent transition time limit from a local metastable to stable state for subsequent cluster growth by accretion. The third topic is the formation of ripple structures on ion bombarded semiconductor surfaces treated in the first topic as the prepatterned substrate of the metallic deposition. This intriguing phenomenon has been known since the 1960s and various theoretical approaches have been explored. These previous models are discussed and a new non-linear model is formulated, based on the local atomic flow and associated density change in the near surface region. Within this framework ripple structures are shown to form without the necessity to invoke surface diffusion or large sputtering as important mechanisms. The model can also be extended to the case where sputtering is important and it is shown that in this case, certain "magic" angles can occur at which the ripple patterns are most clearly defined. The results including some analytic solutions of the nonlinear equation of motions are in very good agreement with experimental observation.:1 Introduction: Atomistic Models 1 1.1 Density Functional Theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 1.1.1 Schroedinger equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 2 1.1.2 Density functional theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4 1.2 Molecular Dynamics Simulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6 1.2.1 Lagrangian mechanics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 7 1.2.2 MD algorithms . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 1.3 Lattice Monte Carlo simulation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12 1.3.1 Thermodynamic variables . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 1.3.2 Metropolis Algorithm and limit theorem . . . . . . . . . . . . . . . . . . . . . 15 1.3.3 Kinetic Monte Carlo Simulation . . . . . . . . . . . . . . . . . . . . . . . . . 18 1.3.4 Imaginary time reaction diffusion . . . . . . . . . . . . . . . . . . . . . . . . . 24 2 Cluster Growth on Pre-patterned Surfaces 29 2.1 Nanocluster growth . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30 2.1.1 Classical nucleation theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . 30 2.1.2 Cluster growth on substrates . . . . . . . . . . . . . . . . . . . . . . . . . . . 31 2.1.3 Experimental motivation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 33 2.2 Local flux and surface ad-monomer diffusion . . . . . . . . . . . . . . . . . . . . . . 35 2.2.1 Surface topography and local flux . . . . . . . . . . . . . . . . . . . . . . . . 35 2.2.2 Surface gas diffusion under inhomogeneous flux . . . . . . . . . . . . . . . . . 37 2.2.3 Surface migration of ad-monomers . . . . . . . . . . . . . . . . . . . . . . . . 40 2.2.4 Simulation vs. experimental gauge . . . . . . . . . . . . . . . . . . . . . . . . 45 2.3 Nucleation models: Surface gas condensation . . . . . . . . . . . . . . . . . . . . . . 46 2.3.1 Simulation setup . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 46 2.3.2 Simulation parameters . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 49 2.3.3 Evolution of sticking probability . . . . . . . . . . . . . . . . . . . . . . . . . 49 2.3.4 Evolution of Ag cluster growth . . . . . . . . . . . . . . . . . . . . . . . . . . 54 2.3.5 Simulation time and system evolution . . . . . . . . . . . . . . . . . . . . . . 57 2.4 Extended cluster growth model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 57 2.4.1 Modified setup . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 58 2.4.2 Simulation result . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 59 2.4.3 Comparison with experiment . . . . . . . . . . . . . . . . . . . . . . . . . . . 61 2.5 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 62 3 A Markov chain model of transition states 63 3.1 Acceleration of thin film growth simulation . . . . . . . . . . . . . . . . . . . . . . . 63 3.2 Definitions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 64 3.3 Transition states of Markov chains . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65 3.3.1 Local transition events . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 65 3.3.2 The Monte-Carlo method . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 66 3.4 Effective transitions of objects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 67 3.4.1 Convergence of the local fluctuation . . . . . . . . . . . . . . . . . . . . . . . 67 3.4.2 The importance of individual local transitions . . . . . . . . . . . . . . . . . . 68 3.4.3 The modified algorithm for effective transition states . . . . . . . . . . . . . . 69 3.5 Cluster growth simulation models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 71 3.5.1 The configuration energy and migration barriers . . . . . . . . . . . . . . . . 72 3.5.2 Transition events . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 75 3.5.3 Comparison with Experiment . . . . . . . . . . . . . . . . . . . . . . . . . . . 77 3.5.4 Cluster growth stability evaluation . . . . . . . . . . . . . . . . . . . . . . . . 78 3.6 Stability of modified convergence limit . . . . . . . . . . . . . . . . . . . . . . . . . . 80 3.6.1 Acceleration of convergence to Gibbs field . . . . . . . . . . . . . . . . . . . . 80 3.6.2 Relative convergence speed . . . . . . . . . . . . . . . . . . . . . . . . . . . . 81 3.6.3 1D Ag models . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 84 3.6.4 Stability theorem . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 87 3.7 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 88 4 Ion beam inducing surface pattern formation 89 4.1 Ion-inducing pattern formation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89 4.1.1 Bradley-Harper equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 89 4.1.2 Nonlinear continuum models . . . . . . . . . . . . . . . . . . . . . . . . . . . 92 4.1.3 Other approaches . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 93 4.2 Simulation of surface defects induced by ion beams . . . . . . . . . . . . . . . . . . . 94 4.2.1 MD simulation of single ion impact . . . . . . . . . . . . . . . . . . . . . . . . 94 4.2.2 Monte-Carlo simulations of surface modification . . . . . . . . . . . . . . . . 96 4.2.3 Curvature dependent surface diffusion . . . . . . . . . . . . . . . . . . . . . . 102 4.3 Continuum model . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 103 4.3.1 Equation of motion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 104 4.3.2 A travelling wave solution . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 108 4.3.3 Lyapunov stability . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 109 4.3.4 Comparison with experiment . . . . . . . . . . . . . . . . . . . . . . . . . . . 110 4.3.5 Approximate solutions for other angles . . . . . . . . . . . . . . . . . . . . . . 110 4.4 Contribution of other effects . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111 4.4.1 Surface diffusion . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 111 4.4.2 Surface Sputtering . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 113 4.5 Summary . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 116 5 Summary 119 Appendix 123 A The discrete reaction diffusion equation . . . . . . . . . . . . . . . . . . . . . . . . . 123 B The derivation of the solution (2.20) . . . . . . . . . . . . . . . . . . . . . . . . . . . 124 C Contribution of overlapping migration area . . . . . . . . . . . . . . . . . . . . . . . 125 D The RGL potential . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 126 E Stability of the traveling wave solution . . . . . . . . . . . . . . . . . . . . . . . . . . 12

Report / Institute für Physik

The 2014 Report of the Physics Institutes of the Universität Leipzig presents a hopefully interesting overview of our research activities in the past year. It is also testimony of our scientific interaction with colleagues and partners worldwide. We are grateful to our guests for enriching our academic year with their contributions in the colloquium and within the work groups. The open full professorship in the Institute for Experimental Physics I has been filled with an outstanding candidate. We could attract Prof. Ralf Seidel from the University of Münster. He is an expert in molecular biophysics that complements the existing strength in cellular biophysics. Prof. Hollands could fill all positions of his ERC Starting Grant, so that the work on the project \"Quantum Fields and Curvature – Novel Constructive Approach via Operator Product Expansion\" is now running at full pace. Within the Horizon 2020 project LOMID \"Large Cost-effective OLED Microdisplays and their Applications\" (2015-2017) with eight European partners including industry the semiconductor physics group contributes with transparent oxide devices. A joint laboratory for single ion implantation was established between the Leibniz-Institute for Surface Modification (IOM) and the university under the guidance of Profs. Rauschenbach and Meijer. The EU IRSES Network DIONICOS \"Dynamics of and in Complex Systems\", a consortium of 6 European and 12 non-European partners, including sites in England, France and Germany as well as in Russia, Ukraine, India, the United States and Venezuela, started in February 2014. In the next four years the Leipzig node headed by Prof. Janke will profit from the numerous international contacts this network provides. With a joint project, Prof. Kroy and Prof. Cichos participate in the newly established priority research programme SPP 1726 \"Microswimmers\", which started with a kick-off workshop in October 2014. In 2014 the International Graduate College \"Statistical Physics of Complex Systems\" run by the computational physics group has commenced its third 3-years granting period funded by Deutsch-Französische Hochschule (DFH-UFA). Besides the main partner Université de Lorraine in Nancy, France, now also Coventry University, UK, and the Institute for Condensed Matter Physis of the National Academy of Sciences of Ukraine in Lviv, Ukraine, participate as associated partners. During the last week of September the TCO2014 conference \"Transparent Conductive Oxides – Fundamentals and Applications\" took place in honor of the 100th anniversary of the death of Prof. Dr. KarlW. Bädeker. In 1907 Karl Bädeker had discovered transparent conductive materials and oxides in Leipzig. About a hundred participants joined for many invited talks from international experts, intense discussion and new cooperations. At the end of November the by now traditional 15th nternational Workshop on Recent Developments in Computational Physics \"CompPhys14\" organized by Prof. Janke took place in Leipzig. Around 60 scientists from over 10 different countries exchanged ideas and discussed recent progress in several fields of computational physics. Work has successfully continued in the Centers of Excellence (Sonderforschungsbereiche) SFB 762 \"Functionality ofOxide Interfaces\" and SFB TRR 102 \"Polymers under Multiple Constraints: Restricted and Controlled Molecular Order and Mobility\" (just renewed for 2015-2019). Our activities and success are only possible with the generous support fromvarious funding agencies for which we are very grateful and which is individually acknowledged in the brief reports

Experimental and Novel Analytic Results for Couplings in Ordered Submicroscopic Systems: from Optomechanics to Thermomechanics

Theoretical modelling of challenging multiscale problems arising in complex (and sometimes bioinspired) solids are presented. Such activities are supported by analytical, numerical and experimental studies. For instance, this is the case for studying the response of hierarchical and nano-composites, nanostructured solid/semi-fluid membranes, polymeric nanocomposites, to electromagnetic, mechanical, thermal, and sometimes biological, electrical, and chemical agents. Such actions are notoriously important for sensors, polymeric films, artificial muscles, cell membranes, metamaterials, hierarchical composite interfaces and other novel class of materials. The main purpose of this project is to make significant advancements in the study of such composites, with a focus on the electromagnetic and mechanical performances of the mentioned structures, with particular regards to novel concept devices for sensing. These latter ones have been studied with different configuration, from 3D colloidal to 2D quasi-hemispherical micro voids elastomeric grating as strain sensors. Exhibited time-rate dependent behavior and structural phenomena induced by the nano/micro-structure and their adaptation to the applied actions, have been explored. Such, and similar, ordered submicroscopic systems undergoing thermal and mechanical stimuli often exhibit an anomalous response. Indeed, they neither follow Fourier’s law for heat transport nor their mechanical time-dependent behavior exhibiting classical hereditariness. Such features are known both for natural and artificial materials, such as bone, lipid membranes, metallic and polymeric “spongy” composites (like foams) and many others. Strong efforts have been made in the last years to scale-up the thermal, mechanical and micro-fluidic properties of such solids, to the extent of understanding their effective bulk and interface features. The analysis of the physical grounds highlighted above has led to findings that allow the describing of those materials’ effective characteristics through their fractional-order response. Fractional-order frameworks have also been employed in analyzing heat transfer to the extent of generalizing the classical Fourier and Cattaneo transport equations and also for studying consolidation phenomenon. Overall, the research outcomes have fulfilled all the research objectives of this thesis thanks to the strong interconnection between several disciplines, ranging from mechanics to physics, from structural health monitoring to chemistry, both from an analytical and numerical point of view to the experimental one

Laboratory directed research and development. FY 1995 progress report

This document presents an overview of Laboratory Directed Research and Development Programs at Los Alamos. The nine technical disciplines in which research is described include materials, engineering and base technologies, plasma, fluids, and particle beams, chemistry, mathematics and computational science, atmic and molecular physics, geoscience, space science, and astrophysics, nuclear and particle physics, and biosciences. Brief descriptions are provided in the above programs