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atomistic modeling

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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...
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...
Image
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
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...
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...