Development and Applications of Theoretical Algorithms for Simulations of Materials at Extreme Conditions.
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| Superior document: | Linköping Studies in Science and Technology. Dissertations Series ; v.1844 |
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| Place / Publishing House: | Linköping : : Linkopings Universitet,, 2017. {copy}2017. |
| Year of Publication: | 2017 |
| Edition: | 1st ed. |
| Language: | English |
| Series: | Linköping Studies in Science and Technology. Dissertations Series
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| Online Access: | |
| Physical Description: | 1 online resource (87 pages) |
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Table of Contents:
- Intro
- Introduction
- Computer simulations in theoretical physics
- Materials of study
- Study of materials at extreme conditions
- Methods
- Density functional theory
- van der Waals corrections
- Equation of state
- Elasticity theory
- Non-linear elasticity
- Molecular dynamics
- Temperature-dependent effective potential method
- Algorithms
- Computational algorithm for temperature-dependent effective potential method
- Higher-order elastic constants computational algorithm
- Applications for studies of specific materials and properties
- Equation of state of hexagonal close-packed iron at 2000 K
- Elastic properties of Nb, Ta, Mo
- Effect of van der Waals corrections on the description of graphite and diamond
- Conclusion
- Papers and contributions.