Skip Nav Destination
Close Modal
Search Results for
atomistic modeling
Update search
Filter
- Title
- Authors
- Author Affiliations
- Full Text
- Abstract
- Keywords
- DOI
- ISBN
- EISBN
- Issue
- ISSN
- EISSN
- Volume
- References
Filter
- Title
- Authors
- Author Affiliations
- Full Text
- Abstract
- Keywords
- DOI
- ISBN
- EISBN
- Issue
- ISSN
- EISSN
- Volume
- References
Filter
- Title
- Authors
- Author Affiliations
- Full Text
- Abstract
- Keywords
- DOI
- ISBN
- EISBN
- Issue
- ISSN
- EISSN
- Volume
- References
Filter
- Title
- Authors
- Author Affiliations
- Full Text
- Abstract
- Keywords
- DOI
- ISBN
- EISBN
- Issue
- ISSN
- EISSN
- Volume
- References
Filter
- Title
- Authors
- Author Affiliations
- Full Text
- Abstract
- Keywords
- DOI
- ISBN
- EISBN
- Issue
- ISSN
- EISSN
- Volume
- References
Filter
- Title
- Authors
- Author Affiliations
- Full Text
- Abstract
- Keywords
- DOI
- ISBN
- EISBN
- Issue
- ISSN
- EISSN
- Volume
- References
NARROW
Format
Topics
Book Series
Date
Availability
1-20 of 61 Search Results for
atomistic modeling
Follow your search
Access your saved searches in your account
Would you like to receive an alert when new items match your search?
1
Sort by
Image
Published: 01 December 2009
Fig. 3 Models of growing surface structures. (a) Conventional atomistic model. (b) Kossel model
More
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005412
EISBN: 978-1-62708-196-2
... Abstract This article summarizes a physical model of an interface structure and shows how the model helps in optimizing atomistic modeling studies. It presents the orientation relationship of the interface structure to define the mutual crystallographic position of adjacent crystals...
Abstract
This article summarizes a physical model of an interface structure and shows how the model helps in optimizing atomistic modeling studies. It presents the orientation relationship of the interface structure to define the mutual crystallographic position of adjacent crystals. The article describes the model-informed atomistic modeling of the interface structures for interpolating the results of atomistic modeling to predict the properties of interfaces. Theories to predict low-energy orientation relationships are described. The article discusses the use of the localization parameter, such as shear modulus, bonding energy, and transformations, for prediction of interface structures. It provides information on the application of the atomistic modeling of interface structure to predict interface reaction mechanisms.
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005455
EISBN: 978-1-62708-196-2
... to structural materials, namely, solid-solution strengthening, age/precipitation hardening, dispersion strengthening, grain size reduction, strengthening from cold work, and strengthening from interfaces. It explains the application of predictive models in the atomistic modeling of dislocation structures...
Abstract
A computational tool would require the contribution of the strengthening mechanisms of metallic material to be predicted and then summed in an appropriate way to derive an estimate of the tensile properties. This article focuses on the modeling of deformation mechanisms pertinent to structural materials, namely, solid-solution strengthening, age/precipitation hardening, dispersion strengthening, grain size reduction, strengthening from cold work, and strengthening from interfaces. It explains the application of predictive models in the atomistic modeling of dislocation structures and cast aluminum property prediction. The article concludes with information on the use of rules-based approaches and data-mining techniques for quantitative predictions of tensile properties.
Image
in Localization Parameter for the Prediction of Interface Structures and Reactions
> Fundamentals of Modeling for Metals Processing
Published: 01 December 2009
Fig. 7 Possible structures of an interface between two crystals. The top crystal (circles) has chemical components A-B, and the bottom (squares) C-D. Atomistic modeling helps to calculate which atoms are neighbors across the interface, what kind of chemical bonding is present, and what
More
Image
in Microstructure-Sensitive Modeling and Simulation of Fatigue
> Fundamentals of Modeling for Metals Processing
Published: 01 December 2009
Fig. 15 Domain decomposition of fatigue damage process zone at tip of a fatigue crack, indicating domains for atomistics, discrete dislocations, and continuum models
More
Series: ASM Handbook
Volume: 6
Publisher: ASM International
Published: 01 January 1993
DOI: 10.31399/asm.hb.v06.a0001348
EISBN: 978-1-62708-173-3
.... This also means that it is now possible to systematically study interfacial mechanical behavior and produce meaningful data on interface fracture toughness. Fischmeister et al. ( Ref 84 ) modeled simple crack propagation, dislocation emission from crack tips, and twinning using atomistic calculations...
Abstract
This article reviews quantifying adhesion, bonding, and interfacial characterization and strength in a solid-state welding process. It discusses metal-metal configurations and provides information on experimental work carried out in measuring the mechanical properties of interfaces based on theoretical analysis. A discussion on the properties affecting adhesion is also provided.
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005507
EISBN: 978-1-62708-197-9
... discussed. atomistic modeling crystallographic orientation grain boundaries GRAIN BOUNDARIES are interfaces between crystallites of the same phase but different crystallographic orientation, that is, different spatial orientation of the crystallographic unit cell. At the same time...
Abstract
Grain boundaries are interfaces between crystallites of the same phase but different crystallographic orientation. They can be characterized as being low angle or high angle. This article discusses the measurements of grain-boundary energy with a brief summary of different schemes for measuring grain-boundary surface tension. The atomistic simulations of grain-boundary energy, measurement of grain-boundary migration and the techniques used to monitor grain-boundary migration are reviewed. Several considerations and effects influencing the computation of grain-boundary mobility are also discussed.
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005427
EISBN: 978-1-62708-196-2
... ). For instance, solute diffusion and precipitation in alloys is inherently an atomistic process but can manifest itself via changes in macroscopic properties, for example, yield strength or thermal growth. Hence, in constructing properties models in VAC, modeling tools have been used and linked from...
Abstract
Integrated computational materials engineering refers to the use of computer simulations that integrate mathematical models of complex metallurgical processes with computer models used in component and process design. This article outlines an example of a computer-aided engineering tool, such as virtual aluminum castings (VAC), developed and implemented for quickly developing durable cast aluminum power train components. It describes the procedures for the model development of the VAC system. These procedures include linking the manufacturing process to microstructure, linking microstructures to mechanical properties, linking material properties to performance prediction, and model validation and integration into the engineering process. The article discusses the benefits of the VAC system in process selection, process optimization, and improving the component design criteria.
Series: ASM Handbook
Volume: 18
Publisher: ASM International
Published: 31 December 2017
DOI: 10.31399/asm.hb.v18.a0006409
EISBN: 978-1-62708-192-4
... two linear elastic individual surface asperities. Figure 9 shows the results of Ref 32 and 33 . Fig. 9 Finite-element model of contacting asperities and temperature distribution as a function of time at three different locations inside the hemisphere. Source: Ref 32 , 33 Atomistic...
Abstract
This article provides an overview of experimental, analytical, and numerical tools for temperature evaluation of dry and lubricated systems. It describes the analytical methods and numerical techniques for frictional heating and temperature estimation, as well as viscous heating in full-film lubrication. The article also discusses the viscous heating temperature measurements and numerical analysis of viscous heating.
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005405
EISBN: 978-1-62708-196-2
... the microstructure do not address the important role of discrete dislocations at such scales. A challenging, high-payoff objective for multiscale modeling is the growth of small cracks, likely requiring linkage of atomistic and discrete dislocation scales. Multiscale modeling approaches that employ domain...
Abstract
The purposes and methods of fatigue modeling and simulation in high-cycle fatigue (HCF) regime are to design either failsafe components or components with a finite life and to quantify remaining life of components with pre-existing cracks using fracture mechanics, with the intent of monitoring via an inspection scheme. This article begins with a discussion on the stages of the fatigue damage process. It describes hierarchical multistage fatigue modeling and several key points regarding the physics of crack nucleation and microstructurally small crack propagation in the HCF regime. The article provides a description of the microstructure-sensitive modeling to model fatigue of several classes of advanced engineering alloys. It describes the various modeling and design processes designed against fatigue crack initiation. The article concludes with a discussion on the challenges in microstructure-sensitive fatigue modeling.
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005425
EISBN: 978-1-62708-196-2
... not fit specific examples for new materials or processing applications. The understanding of metallurgical processes is expanding the range of metallurgical modeling over a large range of length scales ( Fig. 3 ). The new frontier of atomistic and first-principles modeling is shedding new light...
Abstract
This article provides a brief historical perspective, a classification of metallurgical processes, basic model development efforts, and an overview of the potential future directions for the modeling of metals processing. It describes the classification of material behavior models, which can be grouped broadly into three classes: statistical, phenomenological, and mechanistic models. The article also presents an overview of the potential directions for the modeling of metals processing.
Book: Surface Engineering
Series: ASM Handbook
Volume: 5
Publisher: ASM International
Published: 01 January 1994
DOI: 10.31399/asm.hb.v05.a0001286
EISBN: 978-1-62708-170-2
... Abstract This article describes eight stages of the atomistic film growth: vaporization of the material, transport of the material to the substrate, condensation and nucleation of the atoms, nuclei growth, interface formation, film growth, changes in structure during the deposition...
Abstract
This article describes eight stages of the atomistic film growth: vaporization of the material, transport of the material to the substrate, condensation and nucleation of the atoms, nuclei growth, interface formation, film growth, changes in structure during the deposition, and postdeposition changes. It also discusses the effects and causes of growth-related properties of films deposited by physical vapor deposition processes, including residual film stress, density, and adhesion.
Series: ASM Handbook
Volume: 18
Publisher: ASM International
Published: 31 December 2017
DOI: 10.31399/asm.hb.v18.a0006410
EISBN: 978-1-62708-192-4
... on the atomic scale as the surfaces chemically bond at asperity junctions, and a deformation component arising due to plastic deformation of the softer surface. None of these are easily assessed in modeling of friction. Atomistic ab initio methods, such as molecular dynamics (MD) and first principle...
Abstract
This article focuses on environmental and application factors in solid friction. It covers the tribology of contact between a soft and hard material, including mechanisms and testing. The article describes the tribology of contact between a metal and tool during metalworking processes. It also discusses the tribology of metal friction at elevated temperatures.
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005435
EISBN: 978-1-62708-196-2
... Abstract This article assesses the evolution of martensite modeling in the changing materials engineering environment. It describes the physics of displacive transformations using Ginzburg-Landau theory, microstructure representation, dynamics and simulations, density functional theory...
Abstract
This article assesses the evolution of martensite modeling in the changing materials engineering environment. It describes the physics of displacive transformations using Ginzburg-Landau theory, microstructure representation, dynamics and simulations, density functional theory, and shuffle transitions. The article reviews the application of the Ginzburg-Landau approach to rigorous solutions for issues in the structure of a martensitic nucleus based on the martensitic nucleation theory. The three basic behavior modes of martensitic growth, such as elastic, elastic/plastic, and fully plastic are discussed. The article also reviews the overall kinetics of martensitic transformations.
Series: ASM Handbook
Volume: 22B
Publisher: ASM International
Published: 01 November 2010
DOI: 10.31399/asm.hb.v22b.a0005544
EISBN: 978-1-62708-197-9
... Facility of the Department of Chemistry at the University of Pennsylvania. It offers molecular modeling, simulation, mathematical software packages, and the Cambridge Structural Database. University of Pennsylvania http://help.chem.upenn.edu/ CASTEP CASTEP is a software package that uses density...
Abstract
This article demonstrates the depth and breadth of commercial and third-party software packages available to simulate metals processes. It provides a representation of the spectrum of applications from simulation of atomic-level effects to manufacturing optimization. The article tabulates the software name, function or process applications, vendor or developer, and website information.
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005410
EISBN: 978-1-62708-196-2
... steady-state nucleation rate incubation time homogeneous phase cluster condensation evaporation rate cluster dynamics nucleation modeling precipitate size distribution NUCLEATION is the onset of a first-order phase transition by which a metastable phase transforms into a more stable one...
Abstract
This article describes the results obtained by Volmer, Weber, Farkas, Becker, and Doring, which constitute the classical nucleation theory. These results are the predictions of the precipitate size distribution, steady-state nucleation rate, and incubation time. The article reviews a nucleating system as a homogeneous phase using the classical nucleation theory, along with heterophase fluctuations that led to the formation of precipitates. It discusses the gas cluster dynamics using the kinetic approach to describe nucleation. The article presents key parameters, such as cluster condensation and evaporation rates, to describe the time evolution of the system. The predictions and extensions of the classical nucleation theory are discussed. The article also provides the limitations of classical nucleation theories in cluster dynamics.
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005429
EISBN: 978-1-62708-196-2
... this point, a materials scientist can choose to represent H e -Ion by an effective potential that leads to the field of atomistic modeling or choose to invoke quantum mechanics and solve the many-body Schrödinger equation that leads to the field of ES methods. The latter is generally considered a more...
Abstract
Electronic structure methods based on the density functional theory (DFT) are used as a powerful tool for assessing the mechanical thermodynamic and defect properties of metal alloys. This article presents the origins of the electronic structure methods and their strengths and limitations. It describes the basic procedures for calculating essential structural properties in metal alloys. The article reviews the approximations and computational details of the pseudopotential plane wave methods used in metal systems. It provides information on the applications of DFT methods in metal alloy systems. The article discusses the calculations of a variety of structural, thermodynamic, and defect properties, with particular emphasis on structural metal alloys and their derivatives.
Series: ASM Handbook
Volume: 13A
Publisher: ASM International
Published: 01 January 2003
DOI: 10.31399/asm.hb.v13a.a0003642
EISBN: 978-1-62708-182-5
... in the multitude of approaches that have been proposed to explain and model fundamental corrosion processes. The following list illustrates some scientific disciplines, with examples of modeling efforts one can find in the literature: Surface science: atomistic model of passive films Physical chemistry...
Abstract
Corrosion modeling is an essential benchmarking element for the selection and life prediction associated with the introduction of new materials or processes. These models are most naturally expressed in terms of differential equations or in other nonexplicit forms of mathematics. This article discusses the principles and applications of various models developed for understanding the corrosion mechanism. These models include mechanistic models, including Pourbaix model, thermophysical module, electrochemical module, and ion association model; risk-based models; and knowledge models. The risk-based model and knowledge models are illustrated with examples for better understanding. The article also describes boundary-element modeling and pitting corrosion fatigue models.
Series: ASM Handbook
Volume: 6
Publisher: ASM International
Published: 01 January 1993
DOI: 10.31399/asm.hb.v06.a0001351
EISBN: 978-1-62708-173-3
... involved. It provides a schematic illustration of the arrangement used in the parallel gap explosive bonding process. The article discusses several important concepts pertaining to explosive parameters, hydrodynamic flow, jetting, and metal properties. It summarizes the criteria used to model the explosive...
Abstract
Explosion welding (EXW), also known as explosive bonding, is accomplished by a high-velocity oblique impact between two metals. This article describes the practice of producing an explosive bond/weld and draws on many previous research results in order to explain the mechanisms involved. It provides a schematic illustration of the arrangement used in the parallel gap explosive bonding process. The article discusses several important concepts pertaining to explosive parameters, hydrodynamic flow, jetting, and metal properties. It summarizes the criteria used to model the explosive bonding process. The article describes bond morphology in terms of wave formation, bond microstructure, and bond strength determination.
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005430
EISBN: 978-1-62708-196-2
... Abstract Diffusion is the process by which molecules, atoms, ions, point defects, or other particle types migrate from a region of higher concentration to one of lower concentration. This article focuses on the diffusivity data and modeling of lattice diffusion in solid-state materials...
Abstract
Diffusion is the process by which molecules, atoms, ions, point defects, or other particle types migrate from a region of higher concentration to one of lower concentration. This article focuses on the diffusivity data and modeling of lattice diffusion in solid-state materials, presenting their diffusion equations. It discusses different methods for evaluating the diffusivity of a material, including the measurement of diffusion coefficients, composition profiles, and layer growth widths. The article reviews the various types of direct and indirect diffusion experiments to extract tracer, intrinsic, and chemical diffusivities. It provides information on the applications of single-phase and multiphase diffusion.
1