Quantum-mechanical Simulations of Interfaces in Advanced Materials
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| Year of publication | 2017 |
| Type | Chapter of a book |
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| Description | Our highly industrialised European society requires completely new types of materials with unprecedented properties. For example, materials that can operate at higher temperatures in energy conversion units (e.g. engine parts, turbine blades) would allow for their higher efficiency and, consequently, lower green-house-gas emissions and cleaner technologies. In order to meet a number of strict criteria and provide different properties, new materials will consist of a number of different phases coexisting in complex polycrystalline aggregates. When searching for and designing these new metallic alloys the key issue is their thermodynamic stability, which must be guaranteed even in the case of thermal and mechanical cycling loading. In order to properly address these conditions, the influence of internal interfaces between different grains as well as stresses and strains must be combined with traditional thermodynamic phenomenological modelling. |
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