1-20 of 629 Search Results for

density functional theory

Follow your search
Access your saved searches in your account

Would you like to receive an alert when new items match your search?
Close Modal
Sort by
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
... the temperature or the nucleation driving force are changed; this is usually enough to model incubation and nucleation. Fig. 5 Precipitate density as a function of aging time for an aluminum solid solution containing 0.18 at.% Sc aged at 300 °C. The time evolution obtained from cluster dynamics...
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
...) lattice, Glauber dynamics, metropolis transition probability function, and kT s = 0.75. The theory of pinning and the ability of Potts model simulations to capture the physics of real pinned systems are dealt with more fully later. For the moment, it should be noted that incorporating pinning...
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
... previously explained crystallographic parameters, strength of interfacial bonding, and stiffness 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...
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
..., Q b is the activation energy, R is the gas constant, and T is absolute temperature. The driving pressure is either expressed as a direct function of dislocation density ( Ref 21 ) or of the energy of low-angle boundaries ( Ref 36 ). In either instance, solute or Zener drag can be included as...
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
... techniques. The resulting model, called NanoPPT, was accomplished by linking first-principles atomistic calculations based on density functional theory for the calculation of stable and metastable thermodynamic functions, thermodynamic phase equilibria calculations such as ThermoCalc or Pandat for phase...
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
... S. , Time-Dependent Density Functional Theory with Ultrasoft Pseudopotentials: Real-Time Electron Propagation Across a Molecular Junction , Phys. Rev. B , Vol 73 , 2006 , p 035408 92. Lin X. , Li J. , Forst C.J. , and Yip S. , Multiple Self-Localized Electronic...
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
.... , Molecular Theory of Gases and Liquids , John Wiley & Sons , 1954 9. Versteeg H. and Malalasekera W. , An Introduction to Computational Fluid Dynamics: The Finite Volume Method , 2nd ed. , Pearson , 2007 10. Bird R.B. , Stewart W.E. , and Lightfoot E.N...
Book Chapter

By Sammy Tin
Series: ASM Handbook
Volume: 22A
Publisher: ASM International
Published: 01 December 2009
DOI: 10.31399/asm.hb.v22a.a0005404
EISBN: 978-1-62708-196-2
... dislocation density as a function of creep strain for the subgrain walls and cell interiors is shown in Fig. 3 . These changes in the strain rate and accompanying changes in subgrain structure are often described by the Bailey-Orowan equation ( Ref 4 , 5 ). This expression accounts for both the hardening...