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Author | Title | Accn# | Year | Item Type | Claims |
| 1 |
Woodgate, Christopher D |
Modelling Atomic Arrangements in Multicomponent Alloys |
I13116 |
2024 |
eBook |
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| 2 |
Papaconstantopoulos, Dimitrios A |
Band Structure of Cubic Hydrides |
I12612 |
2023 |
eBook |
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| 3 |
Terakawa, Shigemi |
Structure and Electronic Properties of Ultrathin In Films on Si(111) |
I12315 |
2022 |
Book |
|
| 4 |
Mike Finnis |
Interatomic forces in condensed matter |
OB1063 |
|
eBook |
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1.
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| Title | Modelling Atomic Arrangements in Multicomponent Alloys : A Perturbative, First-Principles-Based Approach |
| Author(s) | Woodgate, Christopher D |
| Publication | Cham, 1. Imprint: Springer
2. Springer Nature Switzerland, 2024. |
| Description | XX, 202 p. 58 illus., 53 illus. in color : online resource |
| Abstract Note | This book provides a comprehensive overview of a computationally efficient approach for modelling the phase behaviour of multicomponent alloys from first principles, describing both short- and long-range atomic ordering tendencies. The study of multicomponent alloy systems, which combine three or more base elements in near-equal ratios, has garnered significant attention in materials science due to the potential for the creation of novel materials with superior properties for a variety of applications. High-entropy alloys, which contain four or more base elements, have emerged as a particularly fascinating subset of these systems, demonstrating extraordinary strength and fracture resistance, among other desirable properties. The book presents a novel modelling approach for studying the phase behaviour of these systems, which is based on a perturbative analysis of the internal energy of the disordered alloy as evaluated within the Korringa???Kohn???Rostoker (KKR) formulation of density functional theory (DFT), using the coherent potential approximation (CPA) to average over chemical disorder. Application of a Landau-type theory to an approximate form of the Gibbs free energy enables direct inference of chemical disorder/order transitions. In addition, the perturbative analysis facilitates extraction of atom-atom effective pair interactions for further atomistic simulations. The connection between the arrangement of atoms in a material and its magnetic properties is also studied. By outlining and applying the proposed modelling techniques to several systems of interest, this book serves as a valuable resource for materials scientists, physicists, and chemists alike, seeking to understand and develop new alloy systems with enhanced materials properties |
| ISBN,Price | 9783031620218 |
| Keyword(s) | 1. Computational Materials Science
2. Computational Physics and Simulations
3. COMPUTER SIMULATION
4. Density Functional Theory
5. Density functionals
6. EBOOK
7. EBOOK - SPRINGER
8. MATERIALS SCIENCE
9. MATHEMATICAL PHYSICS
10. METALS
11. Metals and Alloys
12. MOLECULAR DYNAMICS
|
| Item Type | eBook |
Multi-Media Links
Please Click here for eBook
Circulation Data
| Accession# | |
Call# | Status | Issued To | Return Due On | Physical Location |
| I13116 |
|
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On Shelf |
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2.
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| Title | Band Structure of Cubic Hydrides |
| Author(s) | Papaconstantopoulos, Dimitrios A |
| Publication | Cham, 1. Imprint: Springer
2. Springer International Publishing, 2023. |
| Description | XIII, 688 p. 1088 illus., 149 illus. in color : online resource |
| Abstract Note | This book compiles detailed results of electronic structure calculations for most possible cubic monohydrides, dihydrides and selected trihydrides related to superconductivity, comprising elements with atomic numbers up to 103. Beginning with an introduction to the theory and details of the computational methods implemented, this handbook presents a collection of chapters containing results for different classes of cubic hydrides, featuring tables of three-centre and two-centre tight-binding parameterizations, diagrams of energy bands, and densities of states with angular momentum decomposition. Equilibrium lattice parameters and bulk moduli are also included, along with the electron-ion matrix element (Hopfield-McMillan parameter), Stoner criterion for ferromagnetism and values of Fermi velocities and plasmon energies. Each chapter features a brief text explaining the results presented with comparison to experimental values when available. A selection of the implemented computer codes is reproduced for the reader???s own use. This handbook is an ideal complement to any standard electronic structure text for students and researchers in materials science, condensed matter physics, and quantum chemistry |
| ISBN,Price | 9783031068782 |
| Keyword(s) | 1. Density Functional Theory
2. Density functionals
3. EBOOK - SPRINGER
4. ELECTRONIC STRUCTURE
5. Electronic Structure Calculations
6. MATERIALS SCIENCE
7. QUANTUM CHEMISTRY
8. QUANTUM PHYSICS
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| Item Type | eBook |
Multi-Media Links
media link description
Circulation Data
| Accession# | |
Call# | Status | Issued To | Return Due On | Physical Location |
| I12612 |
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On Shelf |
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3.
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| Title | Structure and Electronic Properties of Ultrathin In Films on Si(111) |
| Author(s) | Terakawa, Shigemi |
| Publication | Singapore, 1. Imprint: Springer
2. Springer Nature Singapore, 2022. |
| Description | XIV, 76 p. 42 illus., 39 illus. in color : online resource |
| Abstract Note | This book reports the establishment of a single-atomic layer metal of In and a novel (In, Mg) ultrathin film on Si(111) surfaces. A double-layer phase of In called ???rect??? has been extensively investigated as a two-dimensional metal. Another crystalline phase called ???hex??? was also suggested, but it had not been established due to difficulty in preparing the sample. The author succeeded in growing the large and high-quality sample of the hex phase and revealed that it is a single-layer metal. The author also established a new triple-atomic layer (In, Mg) film with a nearly freestanding character by Mg deposition onto the In double layer. This work proposes a novel method to decouple ultrathin metal films from Si dangling bonds. The present study demonstrates interesting properties of indium itself, which is a p-block metal both with metallicity and covalency. In this book, readers also see principles of various surface analysis techniques and learn how to use them and analyze the results in the real systems. This book is useful to researchers and students interested in surface science, particularly ultrathin metal films on semiconductor surfaces |
| ISBN,Price | 9789811968723 |
| Keyword(s) | 1. Characterization and Analytical Technique
2. Density Functional Theory
3. Density functionals
4. EBOOK
5. EBOOK - SPRINGER
6. INORGANIC CHEMISTRY
7. Materials???Analysis
8. METALS
9. Metals and Alloys
10. Surface and Interface and Thin Film
11. Surfaces (Physics)
12. Surfaces (Technology)
13. Surfaces, Interfaces and Thin Film
14. THIN FILMS
|
| Item Type | Book |
Multi-Media Links
Please Click here for eBook
Circulation Data
| Accession# | |
Call# | Status | Issued To | Return Due On | Physical Location |
| I12315 |
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On Shelf |
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