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density function theory

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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...
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...
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
... different phases as well as the inhomogeneous strain created by the microstructure. One then calculates the nucleation free energy as a function of the local phase fields and the local strain. Finally, the expression of the nucleation rate given by the classical theory is used to seed the phase-field...
Series: ASM Handbook
Volume: 10
Publisher: ASM International
Published: 15 December 2019
DOI: 10.31399/asm.hb.v10.a0006667
EISBN: 978-1-62708-213-6
... Abstract This article provides a brief introduction to neutron diffraction as well as its state-of-the-art capabilities. The discussion covers the general principles of the neutron, neutron-scattering theory, generation of neutrons, types of incident radiation, and purposes of single-crystal...
Series: ASM Desk Editions
Publisher: ASM International
Published: 01 November 1995
DOI: 10.31399/asm.hb.emde.a0003057
EISBN: 978-1-62708-200-6
... glass and measurement of these properties as a function of temperature. ceramics chemical analysis density measurement microstructural analysis nondestructive evaluation phase analysis proof testing strength testing methods surface area measurement thermophysical property testing...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005428
EISBN: 978-1-62708-196-2
... Glauber dynamics and kT s = 0.75. The second phase has an unchangeable index and so pins the primary phase. The simulations were performed using a square (1,2) lattice, Glauber dynamics, metropolis transition probability function, and kT s = 0.75. The theory of pinning and the ability of...
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
... of the crystals, the mechanism of interfacial reactions is a function of these parameters as well. Some examples of the application of the a forementioned theory of interface structure are presented to predict interface reaction mechanisms. Two cases of interfaces between two crystals—a...
Series: ASM Handbook
Volume: 10
Publisher: ASM International
Published: 15 December 2019
DOI: 10.31399/asm.hb.v10.a0006647
EISBN: 978-1-62708-213-6
... Abstract This article provides a clear but nonexhaustive description of the general principle of atomic emission, with a particular focus on instrumentation, and summarizes the main characteristics of the inductively coupled plasma optical emission spectrometer technique. Basic atomic theory as...
Series: ASM Handbook
Volume: 10
Publisher: ASM International
Published: 15 December 2019
DOI: 10.31399/asm.hb.v10.a0006643
EISBN: 978-1-62708-213-6
... Abstract This article describes the methods of X-ray diffraction analysis, the types of information that can be obtained, and its interpretation. The discussion covers the basic theories of X-rays and various types of diffraction experiments, namely single-crystal methods for polychromatic and...
Series: ASM Handbook
Volume: 11
Publisher: ASM International
Published: 15 January 2021
DOI: 10.31399/asm.hb.v11.a0006768
EISBN: 978-1-62708-295-2
... summarizes the theory of XRD analysis and describes advances in equipment capability. measurement depth selection measurement location selection measurement validation residual-stress analysis sample selection specimen preparation X-ray diffraction X-RAY DIFFRACTION (XRD) residual-stress...
Series: ASM Handbook
Volume: 13B
Publisher: ASM International
Published: 01 January 2005
DOI: 10.31399/asm.hb.v13b.a0003841
EISBN: 978-1-62708-183-2
... Abstract This article provides an overview of the corrosion theory relating to refractories on the basis of acid/base reactions, thermodynamics, and kinetic considerations. The tests to evaluate refractory corrosive wear are reviewed. The article describes the specific refractories used in...
Series: ASM Handbook
Volume: 4B
Publisher: ASM International
Published: 30 September 2014
DOI: 10.31399/asm.hb.v04b.a0005924
EISBN: 978-1-62708-166-5
..., including cooling systems, power supplies, heat stations, work handling fixtures, induction or work coils, and quench systems. The article discusses the influence of system elements on induction heat treating system design. It also deals with the general theory, types, and applications of induction coils...
Book Chapter

Series: ASM Desk Editions
Publisher: ASM International
Published: 01 November 1995
DOI: 10.31399/asm.hb.emde.a0003047
EISBN: 978-1-62708-200-6
... Abstract This article begins with an overview of the fundamentals of adhesive technology, including functions, limitations, adhesive joint types, and the key factors in the selection of adhesives, including application, type of joint, process limitation, mechanical requirement, and service...
Book Chapter

Series: ASM Desk Editions
Publisher: ASM International
Published: 01 December 1998
DOI: 10.31399/asm.hb.mhde2.a0003088
EISBN: 978-1-62708-199-3
... Abstract This article describes design factors for products used in engineering applications. The article groups these factors into three categories: functional requirements, analysis of total life cycle, and other major factors. These categories intersect and overlap, constituting a major...
Series: ASM Handbook
Volume: 4B
Publisher: ASM International
Published: 30 September 2014
DOI: 10.31399/asm.hb.v04b.a0005933
EISBN: 978-1-62708-166-5
... overall conductivity of the nanofluids. They also suggested that particles may be much closer due to Brownian motion and thus enhance coherent phonon heat flow among the particles ( Ref 43 ). The estimated mean free path and the transition speed of phonons in nanofluids through density functional theory...
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005432
EISBN: 978-1-62708-196-2
... 30 ) or set at some fraction of the maximum dislocation density. Alternatively, the nucleation rate can be characterized as a function of processing parameters, such as the Zener-Hollomon parameter, and strain and used as direct input to the CA simulation ( Ref 31 ). In each case, the nucleation...
Book: Casting
Series: ASM Handbook
Volume: 15
Publisher: ASM International
Published: 01 December 2008
DOI: 10.31399/asm.hb.v15.a0005240
EISBN: 978-1-62708-187-0
..., gallium, antimony, germanium, silicon, cerium, and plutonium are the exceptions to the general rule, since these elements contract on melting. Density of solid alloys as a function of temperature can be calculated from thermal expansion data using the following relationship: (Eq 8) ρ T = ρ...
Series: ASM Handbook
Volume: 23
Publisher: ASM International
Published: 01 June 2012
DOI: 10.31399/asm.hb.v23.a0005683
EISBN: 978-1-62708-198-6
... current density determination by Tafel extrapolation, potentiodynamic measurement of the polarization resistance, electrochemical impedance measurement, and potentiostatic deaeration. Tests combining corrosion and mechanical forces, such as fretting corrosion tests, environment-assisted cracking tests...
Series: ASM Desk Editions
Publisher: ASM International
Published: 01 November 1995
DOI: 10.31399/asm.hb.emde.a0003052
EISBN: 978-1-62708-200-6
... reactions, filtration and washing, and powder recovery techniques. It concludes with a discussion on characterization, centering on size distribution analysis, specific surface area, density, porosity chemical composition, phase, and surface composition. ceramic powders ceramic processing additives...
Book Chapter

By Erhard Klar
Series: ASM Desk Editions
Publisher: ASM International
Published: 01 December 1998
DOI: 10.31399/asm.hb.mhde2.a0003185
EISBN: 978-1-62708-199-3
... such as filters and porous self-lubricating bearings where porosity itself is of functional importance, the highest economically feasible density is usually sought in order to obtain the highest possible strength properties. Broadly speaking, increasing density is synonymous with increasing cost of a P...