Ab-initio Based Calculations of Vacancy Formation and Clustering Energies Including Lattice Relaxation in Fe3Al PDF Download
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Languages : en
Pages : 7
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Book Description
Vacancy formation and clustering significantly affect structural properties of transition-metal aluminides. Ab-initio quantum mechanical total-energy calculations using a full-potential linear combination of muffin-tin orbitals (LMTO) technique provide a convenient method of studying relevant characteristics such as changes in density of states, and charge redistribution around defects. Augmented with Hellmann-Feymann forces, LMTO allows calculations of relaxation geometries and relaxation energies. The authors have performed such calculations for vacancies and antisite substitutional point defects in Fe3Al with DO3 crystallographic structure. There are two limiting factors complicating calculations of defect formation energies directly from ab-initio calculations. The first is that a single defect, due to the lattice periodicity necessitated by the use of ab-initio total energy techniques, cannot be considered as an isolated defect, even in the maximum computable simulation cell. Unlike previous calculations, which did not find a dependency on the size of the simulation cell, the calculations have shown a significant difference in results for 32- and 16- atom cells. This difference provides information about vacancy clustering since it can be explained by a relatively small attractive interaction energy (approximately) 0.2 eV between two vacancies located in adjacent simulation cells and separated by the lattice constant distance (5.52 Å). By comparing the internal energies for two configurations of 30 atom cells (32 atom--2 vacancies), the authors were able to estimate that the attractive interaction between two vacancies could reach 1.2 eV. The second complication is the fact that chemical potentials of elements cannot be directly extracted from the total energy calculations for the compound. To deal with this problem, they considered two possible approximations and compared results, which were found to be quite similar for iron vacancies.
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Category :
Languages : en
Pages : 7
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Book Description
Vacancy formation and clustering significantly affect structural properties of transition-metal aluminides. Ab-initio quantum mechanical total-energy calculations using a full-potential linear combination of muffin-tin orbitals (LMTO) technique provide a convenient method of studying relevant characteristics such as changes in density of states, and charge redistribution around defects. Augmented with Hellmann-Feymann forces, LMTO allows calculations of relaxation geometries and relaxation energies. The authors have performed such calculations for vacancies and antisite substitutional point defects in Fe3Al with DO3 crystallographic structure. There are two limiting factors complicating calculations of defect formation energies directly from ab-initio calculations. The first is that a single defect, due to the lattice periodicity necessitated by the use of ab-initio total energy techniques, cannot be considered as an isolated defect, even in the maximum computable simulation cell. Unlike previous calculations, which did not find a dependency on the size of the simulation cell, the calculations have shown a significant difference in results for 32- and 16- atom cells. This difference provides information about vacancy clustering since it can be explained by a relatively small attractive interaction energy (approximately) 0.2 eV between two vacancies located in adjacent simulation cells and separated by the lattice constant distance (5.52 Å). By comparing the internal energies for two configurations of 30 atom cells (32 atom--2 vacancies), the authors were able to estimate that the attractive interaction between two vacancies could reach 1.2 eV. The second complication is the fact that chemical potentials of elements cannot be directly extracted from the total energy calculations for the compound. To deal with this problem, they considered two possible approximations and compared results, which were found to be quite similar for iron vacancies.
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Category : Manufacturing processes
Languages : en
Pages : 618
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Category :
Languages : en
Pages : 35
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Iron aluminides have excellent corrosion resistance in high-temperature oxidizing-sulfidizing environments; however, there are problems at room and medium temperatures with hydrogen embrittlement as related to exposure to moisture. In this research, a coordinated computational modeling/experimental study of mechanisms related to environmental-assisted fracture behavior of selected iron aluminides has been undertaken. The modeling and the experimental work connect at the level of coordinated understanding of the mechanisms for hydrogen penetration and for loss of strength and susceptibility to fracture. The focus of the modeling component has been on the challenging question of accurately predicting the iron vacancy formation energy in Fe3Al and the subsequent tendency, if present, for vacancy clustering. The authors have successfully performed, on an ab initio basis, the first calculation of the vacancy formation energy in Fe3Al. These calculations include lattice relaxation effects which are quite large for one of the two types of iron sites. This has significant implications for vacancy clustering effects with consequences for hydrogen diffusion. Indeed, the ab-initio-based estimate of the divacancy binding energy indicates a likely tendency toward such clustering for iron vacancies on the sites with large lattice relaxation. The experimental work has focused on the relationship of the choice and concentration of additives to the improvement of resistance to hydrogen embrittlement and hence to the fracture behavior.
Author: Bruce J Berne
Publisher: World Scientific
ISBN: 9814496057
Category : Science
Languages : en
Pages : 881
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Book Description
The school held at Villa Marigola, Lerici, Italy, in July 1997 was very much an educational experiment aimed not just at teaching a new generation of students the latest developments in computer simulation methods and theory, but also at bringing together researchers from the condensed matter computer simulation community, the biophysical chemistry community and the quantum dynamics community to confront the shared problem: the development of methods to treat the dynamics of quantum condensed phase systems.This volume collects the lectures delivered there. Due to the focus of the school, the contributions divide along natural lines into two broad groups: (1) the most sophisticated forms of the art of computer simulation, including biased phase space sampling schemes, methods which address the multiplicity of time scales in condensed phase problems, and static equilibrium methods for treating quantum systems; (2) the contributions on quantum dynamics, including methods for mixing quantum and classical dynamics in condensed phase simulations and methods capable of treating all degrees of freedom quantum-mechanically.
Author: Franz Roters
Publisher: John Wiley & Sons
ISBN: 3527642099
Category : Technology & Engineering
Languages : en
Pages : 188
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Book Description
Written by the leading experts in computational materials science, this handy reference concisely reviews the most important aspects of plasticity modeling: constitutive laws, phase transformations, texture methods, continuum approaches and damage mechanisms. As a result, it provides the knowledge needed to avoid failures in critical systems udner mechanical load. With its various application examples to micro- and macrostructure mechanics, this is an invaluable resource for mechanical engineers as well as for researchers wanting to improve on this method and extend its outreach.
Author: G.M. Stocks
Publisher: Springer Science & Business Media
ISBN: 9400909152
Category : Science
Languages : en
Pages : 638
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Book Description
One of the ultimate goals of materials research is to develop a fun damental and predictive understanding of the physical and metallurgical properties of metals and alloys. Such an understanding can then be used in the design of materials having novel properties or combinations of proper ties designed to meet specific engineering applications. The development of new and useful alloy systems and the elucidation of their properties are the domain of metallurgy. Traditionally, the search for new alloy systems has been conducted largely on a trial and error basis, guided by the skill and intuition of the metallurgist, large volumes of experimental data, the principles of 19th century thermodynamics and ad hoc semi-phenomenological models. Recently, the situation has begun to change. For the first time, it is possible to understand the underlying mechanisms that control the formation of alloys and determine their properties. Today theory can begin to offer guidance in predicting the properties of alloys and in developing new alloy systems. Historically, attempts directed toward understanding phase stability and phase transitions have proceeded along distinct and seemingly diverse lines. Roughly, we can divide these approaches into the following broad categories. 1. Experimental determination of phase diagrams and related properties, 2. Thermodynamic/statistical mechanical approaches based on semi phenomenological models, and 3. Ab initio quantum mechanical methods. Metallurgists have traditionally concentrated their efforts in cate gories 1 and 2, while theoretical physicists have been preoccupied with 2 and 3.
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Category : Metallurgy
Languages : en
Pages : 1176
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Book Description
Author: N. Saunders
Publisher: Elsevier
ISBN: 0080528430
Category : Technology & Engineering
Languages : en
Pages : 497
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Book Description
This monograph acts as a benchmark to current achievements in the field of Computer Coupling of Phase Diagrams and Thermochemistry, often called CALPHAD which is an acronym for Computer CALculation of PHAse Diagrams. It also acts as a guide to both the basic background of the subject area and the cutting edge of the topic, combining comprehensive discussions of the underlying physical principles of the CALPHAD method with detailed descriptions of their application to real complex multi-component materials.Approaches which combine both thermodynamic and kinetic models to interpret non-equilibrium phase transformations are also reviewed.
Author: Lawrence Eugene Murr
Publisher: Addison Wesley Publishing Company
ISBN: 9780201048841
Category : Alloys
Languages : en
Pages : 376
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Book Description
Author: Paul Heitjans
Publisher: Springer Science & Business Media
ISBN: 3540309705
Category : Science
Languages : en
Pages : 971
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Book Description
This comprehensive, handbook-style survey of diffusion in condensed matter gives detailed insight into diffusion as the process of particle transport due to stochastic movement. It is understood and presented as a phenomenon of crucial relevance for a large variety of processes and materials. In this book, all aspects of the theoretical fundamentals, experimental techniques, highlights of current developments and results for solids, liquids and interfaces are presented.
