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atomistic modeling

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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...
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
... 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...
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, they...
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
... 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...
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
... 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 on the understanding of fundamental metallurgical mechanisms...
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. Such...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005434
EISBN: 978-1-62708-196-2
..., the stronger the surface reactivity. Fig. 3 Models of growing surface structures. (a) Conventional atomistic model. (b) Kossel model Earlier simulation models of crystal growth considered these simple but useful representations of surfaces, but they have been encompassed by modern...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005406
EISBN: 978-1-62708-196-2
... reflects the nature of a diffuse interface at the atomistic scale. Using these indicator functions, all models are able, with a different level of sophistication, to account for nonequilibrium phenomena that characterize a typical solidification process and are reflected in the complex rules of...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005411
EISBN: 978-1-62708-196-2
... Abstract The overarching goal of life-prediction research is to develop models for the various types of time dependencies in the crack-tip damage accumulation that occur in materials subjected to elevated temperatures. This article focuses on describing the models based on creep, oxidation...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005420
EISBN: 978-1-62708-196-2
... Abstract This article focuses on the concepts involved in heat-transfer modeling, thermomechanical modeling, and microsegregation modeling of hot tearing. It discusses the modeling of solidification defects, namely, inclusion entrapment, segregation, shrinkage cavities, gas porosity, mold-wall...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005415
EISBN: 978-1-62708-196-2
... atomistic simulations to identify these interfaces ( Ref 20 , 21 ) could be further explored for such purposes. In phase-field models where phase fields are phenomenological order parameters or in coarse-grained phase-field models where the length scales of interest far exceed boundary or dislocation...
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
... a suite of integrated computational tools that enables the rapid development of durable, cost-effective cast aluminum power train components. The VAC system is based on advanced material models that bridge the many key dimensional scales from the atomistic level to the component level. By using the...
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
... application of continuum Ginzburg-Landau models informed by atomistic-energy calculations has answered key questions in the mechanism and kinetics of martensitic transformations. This in turn has informed appropriate approximations for the treatment of behaviors of higher complexity, such as morphological...
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...
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
... 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 faithful representation of the many-body problem, because the electrons are...
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
... find in the literature: Surface science: atomistic model of passive films Physical chemistry: adsorption behavior of corrosion inhibitors Quantum mechanics: design tools for organic inhibitors Solid-state physics: scaling properties associated with hot corrosion Water...
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
... 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 functional theory to provide an atomic-level description of materials and molecules. Information...
Book: Casting
Series: ASM Handbook
Volume: 15
Publisher: ASM International
Published: 01 December 2008
DOI: 10.31399/asm.hb.v15.a0005236
EISBN: 978-1-62708-187-0
... in the bulk liquid or solid. Variation of the PF variable through the interface reflects the nature of a diffuse interface at the atomistic scale. Using these indicator functions, all models are able, with a different level of sophistication, to account for nonequilibrium phenomena that characterize...
Series: ASM Handbook
Volume: 14B
Publisher: ASM International
Published: 01 January 2006
DOI: 10.31399/asm.hb.v14b.a0005168
EISBN: 978-1-62708-186-3
... elastic-plastic stress integration finite element methods forming macroscopic aspects microscopic aspects numerical simulation plastic behavior sheet metal forming simulation springback tensile instability WITH ADVANCES in computer hardware and software, it is possible to model material...
Series: ASM Handbook
Volume: 4E
Publisher: ASM International
Published: 01 June 2016
DOI: 10.31399/asm.hb.v04e.a0006277
EISBN: 978-1-62708-169-6
... Abstract This article describes the integration of thermodynamic modeling, mobility database, and phase-transformation crystallography into phase-field modeling and its combination with transformation texture modeling to predict phase equilibrium, phase transformation, microstructure evolution...