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Author: P鈋ter·De鈇k
Publisher: John Wiley & Sons
ISBN: 9783527402908
Category : Computers
Languages : en
Pages : 742
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Book Description
Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
Author: Abel Gebreegziabher Gebresilassie
Publisher:
ISBN:
Category :
Languages : en
Pages : 139
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Book Description
This PhD thesis is an electronic structure simulation work to study the stabilization mechanism of yttria stabilized zirconia (YSZ) and the phenomena of the degradation of YSZ due to the presence of an aqueous media. YSZ is used especially in dental and orthopedics application sbut its service depends on the environment. For these biomedical applications a crystallographic tetragonal YSZ (t-YSZ) structure is used, but depending on the concentration of yttria (Y2O3) and the environment, this tetragonal structure is thermodynamically in competition with a monoclinic and cubic phases. This competition is crucial in this work, because it has both effects : increase the resistance or promote the degradation of this material. The study is conducted for Y2O3 concentrations less than 20% mol. First, atomic structures of the three phases at low temperature were determined using density functional theory (DFT)with the local density approximations (LDA). The results include new structures that were not discussed in the literature and which are consistent with the phase diagram of YSZ at low temperature. A more detailed analysis suggests that the stabilization mechanism in YSZ is due to an effective ionocovalent screening : particularly in t-YSZ phase, its signature is expressed in Zr-ions with a coordination number of 7. This represents an important point for linking stability and structure in these systems. A second part of this work is devoted to the effect of water on YSZ bulk systems which leads to low temperature degradation (LTD) of YSZ based bioceramics materials. In conclusion, this PhD thesis represents an original contribution to the understanding of the mechanism and properties of YSZ and its applications at the atomic scale.
Author: RE. Voskoboinikov
Publisher:
ISBN:
Category : Computer simulation
Languages : en
Pages : 15
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Book Description
A systematic study of damage in high-energy cascades in Zr with primary knock-on-atom (PKA) energy up to 25 keV has been carried out by molecular dynamics (MD) over a temperature range from 100-600 K. The high number of simulations for each condition of temperature and energy has revealed the wide variety of defect clusters that can be created in cascades. Mobile or sessile, two-dimensional (2D) or three-dimensional (3D) clusters of both vacancy and interstitial type can be formed. The population statistics of clusters of each type and the fraction of vacancies and self-interstitial atoms (SIA) in clusters, were obtained, and their dependence on the temperature and PKA energy were investigated. Both vacancy and SIA clusters can be mobile. However, depending on their type, self-interstitial clusters exhibit one-dimensional, planar, or three-dimensional motions, whereas vacancy clusters of only one type can glide in one dimension only. We have also performed separate MD simulations of some SIA and vacancy clusters to study their thermal stability and possible transformations.
Author: P鈋ter·De鈇k
Publisher: John Wiley & Sons
ISBN: 9783527402908
Category : Computers
Languages : en
Pages : 742
Get Book Here
Book Description
Peter Dea, Thomas Frauenheim, Mark R. Pederson (eds.) Computer Simulation of Materials at Atomic Level Combining theory and applications, this book deals with the modelling of materials properties and phenomena at atomic level. The first part provides an overview of the state-of-the-art of computational solid state physics. Emphasis is given on the understanding of approximations and their consequences regarding the accuracy of the results. This part of the book also deals as a guide to find the best method for a given purpose. The second part offers a potpourri of interesting topical applications, showing what can be achieved by computational modelling. Here the possibilities and the limits of the methods are stressed. A CD-ROM supplies various demo programmes of applications.
Author: Kevin Healy
Publisher: Elsevier
ISBN: 0081006926
Category : Technology & Engineering
Languages : en
Pages : 4865
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Book Description
Comprehensive Biomaterials II, Second Edition, Seven Volume Set brings together the myriad facets of biomaterials into one expertly-written series of edited volumes. Articles address the current status of nearly all biomaterials in the field, their strengths and weaknesses, their future prospects, appropriate analytical methods and testing, device applications and performance, emerging candidate materials as competitors and disruptive technologies, research and development, regulatory management, commercial aspects, and applications, including medical applications. Detailed coverage is given to both new and emerging areas and the latest research in more traditional areas of the field. Particular attention is given to those areas in which major recent developments have taken place. This new edition, with 75% new or updated articles, will provide biomedical scientists in industry, government, academia, and research organizations with an accurate perspective on the field in a manner that is both accessible and thorough. Reviews the current status of nearly all biomaterials in the field by analyzing their strengths and weaknesses, performance, and future prospects Covers all significant emerging technologies in areas such as 3D printing of tissues, organs and scaffolds, cell encapsulation; multimodal delivery, cancer/vaccine - biomaterial applications, neural interface understanding, materials used for in situ imaging, and infection prevention and treatment Effectively describes the many modern aspects of biomaterials from basic science, to clinical applications
Author: Jincheng Du
Publisher: John Wiley & Sons
ISBN: 1118940245
Category : Technology & Engineering
Languages : en
Pages : 564
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Book Description
A complete reference to computer simulations of inorganic glass materials In Atomistic Simulations of Glasses: Fundamentals and Applications, a team of distinguished researchers and active practitioners delivers a comprehensive review of the fundamentals and practical applications of atomistic simulations of inorganic glasses. The book offers concise discussions of classical, first principles, Monte Carlo, and other simulation methods, together with structural analysis techniques and property calculation methods for the models of glass generated from these atomistic simulations, before moving on to practical examples of the application of atomistic simulations in the research of several glass systems. The authors describe simulations of silica, silicate, aluminosilicate, borosilicate, phosphate, halide and oxyhalide glasses with up-to-date information and explore the challenges faced by researchers when dealing with these systems. Both classical and ab initio methods are examined and comparison with experimental structural and property data provided. Simulations of glass surfaces and surface-water reactions are also covered. Atomistic Simulations of Glasses includes multiple case studies and addresses a variety of applications of simulation, from elucidating the structure and properties of glasses for optical, electronic, architecture applications to high technology fields such as flat panel displays, nuclear waste disposal, and biomedicine. The book also includes: A thorough introduction to the fundamentals of atomistic simulations, including classical, ab initio, Reverse Monte Carlo simulation and topological constraint theory methods Important ingredients for simulations such as interatomic potential development, structural analysis methods, and property calculations are covered Comprehensive explorations of the applications of atomistic simulations in glass research, including the history of atomistic simulations of glasses Practical discussions of rare earth and transition metal-containing glasses, as well as halide and oxyhalide glasses In-depth examinations of glass surfaces and silicate glass-water interactions Perfect for glass, ceramic, and materials scientists and engineers, as well as physical, inorganic, and computational chemists, Atomistic Simulations of Glasses: Fundamentals and Applications is also an ideal resource for condensed matter and solid-state physicists, mechanical and civil engineers, and those working with bioactive glasses. Graduate students, postdocs, senior undergraduate students, and others who intend to enter the field of simulations of glasses would also find the book highly valuable.
Author: Ajit K. Roy
Publisher: Elsevier
ISBN: 012819118X
Category : Technology & Engineering
Languages : en
Pages : 281
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Book Description
Hybrid Atomic-Scale Interface Design for Materials Functionality covers a broad range of atomistic, meso and macro scale computational methodologies, including multiphase (hybrid) materials constructs for tailoring structural, thermal and electrical properties. As future materials are expected to perform with increasing efficiency in complex and dynamic environments hybrid materials design, in contrast to monolithic concepts, they are a cost-effective alternative. Taking materials hybridization at smaller scale, even at atomic scale, offers exceedingly high-payoff opportunities for optimizing materials functionality at reduced material consumption and even reduced qualification costs (eliminates many costly component and system level qualification tests). Presents computational methodologies for materials hybridization and interface design at the atomic scale Covers materials interface design (atomic configuration), a key component to optimize and achieve performance metrics Helps readers with material selectivity and in the materials design phase of any product design
Author: Hark Bum Lee
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
A Hybrid Monte Carlo - Molecular Dynamics algorithm was developed to sample the equilibrium distributions of point defects near the (100) surface and two types of pure tilt grain boundaries ([sigma]5(310)/[001] and [sigma]13(510)/[001]) in nanoscale yttria-stabilized zirconia and gadolinia-doped ceria. The simulations predict the first large-scale equilibrium distributions of dopant cations and oxygen vacancies near the three types of interfaces where both kinds display considerable amounts of segregation. The results are compared with various experimental observations, which are qualitatively consistent with the theoretical predictions. The simulation results offer new findings that were not accessible by experiments such as elemental distributions on the atomic scale, the effects of pressure and doping level on dopant segregation, and the effect of defect segregation on the ionic diffusivity. The simulations also reveal the strong dependence of defect segregation on the microscopic structure of the interface. Dopant segregation is triggered by the high concentration of oxygen vacancies at the interface due to lower formation energies and elastic strain due to size misfit between host and dopant cations, but the final distribution profiles are largely determined by the interactions between point defects. The newly proposed segregation mechanism sheds light on the understanding of equilibrium defect structures in these ionic oxides.
Author: C. R. Abernathy
Publisher:
ISBN:
Category : Dielectric devices
Languages : en
Pages : 432
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Book Description
Author: GARY S. WAS
Publisher: Springer
ISBN: 1493934384
Category : Technology & Engineering
Languages : en
Pages : 1014
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Book Description
The revised second edition of this established text offers readers a significantly expanded introduction to the effects of radiation on metals and alloys. It describes the various processes that occur when energetic particles strike a solid, inducing changes to the physical and mechanical properties of the material. Specifically it covers particle interaction with the metals and alloys used in nuclear reactor cores and hence subject to intense radiation fields. It describes the basics of particle-atom interaction for a range of particle types, the amount and spatial extent of the resulting radiation damage, the physical effects of irradiation and the changes in mechanical behavior of irradiated metals and alloys. Updated throughout, some major enhancements for the new edition include improved treatment of low- and intermediate-energy elastic collisions and stopping power, expanded sections on molecular dynamics and kinetic Monte Carlo methodologies describing collision cascade evolution, new treatment of the multi-frequency model of diffusion, numerous examples of RIS in austenitic and ferritic-martensitic alloys, expanded treatment of in-cascade defect clustering, cluster evolution, and cluster mobility, new discussion of void behavior near grain boundaries, a new section on ion beam assisted deposition, and reorganization of hardening, creep and fracture of irradiated materials (Chaps 12-14) to provide a smoother and more integrated transition between the topics. The book also contains two new chapters. Chapter 15 focuses on the fundamentals of corrosion and stress corrosion cracking, covering forms of corrosion, corrosion thermodynamics, corrosion kinetics, polarization theory, passivity, crevice corrosion, and stress corrosion cracking. Chapter 16 extends this treatment and considers the effects of irradiation on corrosion and environmentally assisted corrosion, including the effects of irradiation on water chemistry and the mechanisms of irradiation-induced stress corrosion cracking. The book maintains the previous style, concepts are developed systematically and quantitatively, supported by worked examples, references for further reading and end-of-chapter problem sets. Aimed primarily at students of materials sciences and nuclear engineering, the book will also provide a valuable resource for academic and industrial research professionals. Reviews of the first edition: "...nomenclature, problems and separate bibliography at the end of each chapter allow to the reader to reach a straightforward understanding of the subject, part by part. ... this book is very pleasant to read, well documented and can be seen as a very good introduction to the effects of irradiation on matter, or as a good references compilation for experimented readers." - Pauly Nicolas, Physicalia Magazine, Vol. 30 (1), 2008 “The text provides enough fundamental material to explain the science and theory behind radiation effects in solids, but is also written at a high enough level to be useful for professional scientists. Its organization suits a graduate level materials or nuclear science course... the text was written by a noted expert and active researcher in the field of radiation effects in metals, the selection and organization of the material is excellent... may well become a necessary reference for graduate students and researchers in radiation materials science.” - L.M. Dougherty, 07/11/2008, JOM, the Member Journal of The Minerals, Metals and Materials Society.
Author: Daniel Hudson
Publisher:
ISBN:
Category :
Languages : en
Pages :
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Book Description
