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Atomistic modeling
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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
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.9781627081962
EISBN: 978-1-62708-196-2
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. 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
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.
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
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: 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, 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: 8
Publisher: ASM International
Published: 01 January 2000
DOI: 10.31399/asm.hb.v08.a0009213
EISBN: 978-1-62708-176-4
Abstract
The six types of statistical distributions are normal distribution, log normal distribution, Weibull distribution, exponential distribution, binomial distribution, and Poisson distribution. This article discusses the applicability of each distribution, providing information on the probability density function, cumulative distribution function, population mean and variance, and parameter and percentile estimation.
Series: ASM Handbook
Volume: 20
Publisher: ASM International
Published: 01 January 1997
DOI: 10.31399/asm.hb.v20.a0002476
EISBN: 978-1-62708-194-8
Abstract
Brittle materials, such as ceramics, intermetallics, and graphites, are increasingly being used in the fabrication of lightweight components. This article focuses on the design methodologies and characterization of certain material properties. It describes the fundamental concepts and models associated with performing time-independent and time-dependent reliability analyses for brittle materials exhibiting scatter in ultimate strength. The article discusses the two-parameter and three-parameter Weibull distribution for representing the underlying probability density function for tensile strength. It reviews life prediction reliability models used for predicting the life of a component with complex geometry and loading. The article outlines reliability algorithms and presents several applications to illustrate the utilization of these reliability algorithms in structural applications.