Robust Quantum Based Interatomic Potentials For Multiscale Modeling In Transition Metals PDF Download
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| Release | : 2005 |
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Download Robust Quantum-Based Interatomic Potentials for Multiscale Modeling in Transition Metals Book in PDF, ePub and Kindle
First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in transition metals and alloys within density-functional quantum mechanics. In central bcc transition metals, where multi-ion angular forces are important to structural properties, simplified model GPT or MGPT potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect and mechanical properties at both ambient and extreme conditions. Selected applications to multiscale modeling discussed here include dislocation core structure and mobility, atomistically informed dislocation dynamics simulations of plasticity, and thermoelasticity and high-pressure strength modeling. Recent algorithm improvements have provided a more general matrix representation of MGPT beyond canonical bands, allowing improved accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed for dynamic simulations, and the still-in-progress development of temperature-dependent potentials.
| Author | : John Moriarty |
| Publisher | : Oxford University Press |
| Total Pages | : 593 |
| Release | : 2023-06-29 |
| Genre | : Science |
| ISBN | : 0198822170 |
Download Theory and Application of Quantum-Based Interatomic Potentials in Metals and Alloys Book in PDF, ePub and Kindle
Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics. In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.
| Author | : R. Q. Hood |
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| Total Pages | : 8 |
| Release | : 2005 |
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Download Quantum-based Atomistic Simulation of Transition Metals Book in PDF, ePub and Kindle
First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in d-electron transition metals within density-functional quantum mechanics. In mid-period bcc metals, where multi-ion angular forces are important to structural properties, simplified model GPT or MGPT potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect and mechanical properties at both ambient and extreme conditions of pressure and temperature. Recent algorithm improvements have also led to a more general matrix representation of MGPT beyond canonical bands allowing increased accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed, and the current development of temperature-dependent potentials.
| Author | : Akarsh Verma |
| Publisher | : Springer Nature |
| Total Pages | : 395 |
| Release | : 2022-08-19 |
| Genre | : Technology & Engineering |
| ISBN | : 9811930929 |
Download Forcefields for Atomistic-Scale Simulations: Materials and Applications Book in PDF, ePub and Kindle
This book describes the forcefields/interatomic potentials that are used in the atomistic-scale and molecular dynamics simulations. It covers mechanisms, salient features, formulations, important aspects and case studies of various forcefields utilized for characterizing various materials (such as nuclear materials and nanomaterials) and applications. This book gives many help to students and researchers who are studying the forcefield potentials and introduces various applications of atomistic-scale simulations to professors who are researching molecular dynamics.
| Author | : L. Kubin |
| Publisher | : Oxford University Press (UK) |
| Total Pages | : 320 |
| Release | : 2013-04-18 |
| Genre | : Science |
| ISBN | : 019852501X |
Download Dislocations, Mesoscale Simulations and Plastic Flow Book in PDF, ePub and Kindle
In the past twenty years, new experimental approaches, improved models and progress in simulation techniques brought new insights into long-standing issues concerning dislocation-based plasticity in crystalline materials. Dislocation dynamics simulations are becoming accessible to a wide range of users. This book presents to students and researchers in materials science and mechanical engineering a comprehensive coverage of the physical body of knowledge on whichthey are based. This includes classical studies, which are too often ignored, recent experimental and theoretical advances, as well as a discussion of selected applications on various topics.
| Author | : Yan Wang |
| Publisher | : Woodhead Publishing |
| Total Pages | : 606 |
| Release | : 2020-03-10 |
| Genre | : Technology & Engineering |
| ISBN | : 008102942X |
Download Uncertainty Quantification in Multiscale Materials Modeling Book in PDF, ePub and Kindle
Uncertainty Quantification in Multiscale Materials Modeling provides a complete overview of uncertainty quantification (UQ) in computational materials science. It provides practical tools and methods along with examples of their application to problems in materials modeling. UQ methods are applied to various multiscale models ranging from the nanoscale to macroscale. This book presents a thorough synthesis of the state-of-the-art in UQ methods for materials modeling, including Bayesian inference, surrogate modeling, random fields, interval analysis, and sensitivity analysis, providing insight into the unique characteristics of models framed at each scale, as well as common issues in modeling across scales. Synthesizes available UQ methods for materials modeling Provides practical tools and examples for problem solving in modeling material behavior across various length scales Demonstrates UQ in density functional theory, molecular dynamics, kinetic Monte Carlo, phase field, finite element method, multiscale modeling, and to support decision making in materials design Covers quantum, atomistic, mesoscale, and engineering structure-level modeling and simulation
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| Total Pages | : 1396 |
| Release | : 2007 |
| Genre | : Science |
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Download SciDAC 2007 Book in PDF, ePub and Kindle
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| Total Pages | : 8 |
| Release | : 2008 |
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Download Quantum-Based Atomistic Simulation of Metals at Extreme Conditions Book in PDF, ePub and Kindle
First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for bridging the quantum-atomistic gap from density-functional quantum mechanics to large scale atomistic simulation in metals and alloys. In directionally-bonded bcc transition metals, advanced generation model GPT or MGPT potentials based on canonical d bands have been developed for Ta, Mo and V and successfully applied to a wide range of thermodynamic and mechanical properties at both ambient and extreme conditions of pressure and temperature, including high-pressure phase transitions, multiphase equation of state; melting and solidification; thermoelasticity; and the atomistic simulation of point defects, dislocations and grain boundaries needed for the multiscale modeling of plasticity and strength. Recent algorithm improvements have also allowed an MGPT implementation beyond canonical bands to achieve increased accuracy, extension to f-electron actinide metals, and high computational speed. A further advance in progress is the development temperature-dependent MGPT potentials that subsume electron-thermal contributions to high-temperature properties.
| Author | : Michael Richard Fellinger |
| Publisher | : |
| Total Pages | : 213 |
| Release | : 2013 |
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Download First Principles-based Interatomic Potentials for Modeling the Body-centered Cubic Metals V, Nb, Ta, Mo, and W Book in PDF, ePub and Kindle
Abstract: Accurate large-scale materials simulations depend crucially on high-quality classical interatomic potentials. This study constructs embedded-atom method (EAM) and modified embedded-atom method (MEAM) interatomic potentials for the body-centered cubic (bcc) metals V, Nb, Ta, Mo, and W from data generated by first-principles density-functional theory (DFT) calculations. Comparisons of a wide range of computed materials properties to DFT calculations and experimental data test the quality of the potentials. The analysis reveals that EAM and MEAM potentials generated from low-pressure DFT data accurately model many properties of the bcc metals at low to moderate pressure, but MEAM potentials generated from low- and high-pressure data are needed for quantitative high-pressure simulations. These high-pressure potentials capture much of the physics of the bcc metals at ambient conditions, produce the correct energies and geometries of multiple crystal phases, and correctly model the pressure dependence of mechanical properties. The potentials provide a reliable method for studying the deformation of bcc metals over a broad range of temperature and strain conditions, and also offer a viable starting point for constructing accurate potentials for technologically important alloys containing the bcc metals.
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| Publisher | : Elsevier |
| Total Pages | : 292 |
| Release | : 2009-08-28 |
| Genre | : Science |
| ISBN | : 0444535349 |
Download Dislocations in Solids Book in PDF, ePub and Kindle
New materials addressed for the first time include the chapters on minerals by Barber et al and the chapter on dislocations in colloidal crystals by Schall and Spaepen. Moriarty et al extend the first principles calculations of kink configurations in bcc metals to high pressures, including the use of flexible boundary conditions to model dilatational effects. Rabier et al clarify the issue of glide-shuffle slip systems in diamond cubic and related III-V compounds. Metadislocations, discussed by Feuerbacher and Heggen, represent a new type of defect in multicomponent metal compounds and alloys. Kink mechanisms for dislocation motion at high pressure in bcc metals Dislocation core structures identified in silicon at high stress Metadislocations, a new type of defect, identified and described Extension of dislocation concepts to complex minerals First observations of dislocations in colloidal crystals
