Modeling and Simulation of Advanced Ceramic Materials
Апстракт
Innovative materials used in high-technology applications are called advanced materials. These materials can be completely new or typical traditional materials (e.g., metals, ceramics)whose properties have been enhanced to become advanced. This talk will cover the theoretical investigation of various advanced ceramic materials in connection to the experimental results. The first part will include the basics of modeling and structure prediction of ceramic materials, such as global optimization, quantum mechanics, and supercell method, as well as current developments in the Inorganic Crystal Structure Database (ICSD), theoretical crystal structure data, and data mining.In the next part, theoretical methods will be applied to the specific ceramic compounds. A plethora of state-of-the-art quantum mechanical methods will be presented, including Density-functional theory (DFT),LDA-PZ and GGA-PBE, or hybrid B3LYP and HSE functionals, and a combination of quantum mechanics with data mining and... global optimization, as well as the newly developed Primitive Cell approach for Atom Exchange (PCAE) method applied on ZnO/ZnS polytypic (hetero)structures and unknown Cr2SiN4 compounds. Finally, the theoretical modeling of materials properties has been presented. Since many of the investigated materials show a large number of desirable properties for industrial applications,ab initio calculations of electronic, elastic, and mechanical properties will be presented and compared with experiments when available.
Извор:
Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade, 2023, 24-Издавач:
- Belgrade : Serbian Ceramic Society
Напомена:
- XI Serbian Ceramic Society Conference - Advanced Ceramics and Application : new frontiers in multifunctional material science and processing : program and the book of abstracts; September 18-20, 2023; Belgrade
Колекције
Институција/група
VinčaTY - CONF AU - Zagorac, Dejan PY - 2023 UR - https://vinar.vin.bg.ac.rs/handle/123456789/11629 AB - Innovative materials used in high-technology applications are called advanced materials. These materials can be completely new or typical traditional materials (e.g., metals, ceramics)whose properties have been enhanced to become advanced. This talk will cover the theoretical investigation of various advanced ceramic materials in connection to the experimental results. The first part will include the basics of modeling and structure prediction of ceramic materials, such as global optimization, quantum mechanics, and supercell method, as well as current developments in the Inorganic Crystal Structure Database (ICSD), theoretical crystal structure data, and data mining.In the next part, theoretical methods will be applied to the specific ceramic compounds. A plethora of state-of-the-art quantum mechanical methods will be presented, including Density-functional theory (DFT),LDA-PZ and GGA-PBE, or hybrid B3LYP and HSE functionals, and a combination of quantum mechanics with data mining and global optimization, as well as the newly developed Primitive Cell approach for Atom Exchange (PCAE) method applied on ZnO/ZnS polytypic (hetero)structures and unknown Cr2SiN4 compounds. Finally, the theoretical modeling of materials properties has been presented. Since many of the investigated materials show a large number of desirable properties for industrial applications,ab initio calculations of electronic, elastic, and mechanical properties will be presented and compared with experiments when available. PB - Belgrade : Serbian Ceramic Society C3 - Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade T1 - Modeling and Simulation of Advanced Ceramic Materials SP - 24 UR - https://hdl.handle.net/21.15107/rcub_vinar_11629 ER -
@conference{ author = "Zagorac, Dejan", year = "2023", abstract = "Innovative materials used in high-technology applications are called advanced materials. These materials can be completely new or typical traditional materials (e.g., metals, ceramics)whose properties have been enhanced to become advanced. This talk will cover the theoretical investigation of various advanced ceramic materials in connection to the experimental results. The first part will include the basics of modeling and structure prediction of ceramic materials, such as global optimization, quantum mechanics, and supercell method, as well as current developments in the Inorganic Crystal Structure Database (ICSD), theoretical crystal structure data, and data mining.In the next part, theoretical methods will be applied to the specific ceramic compounds. A plethora of state-of-the-art quantum mechanical methods will be presented, including Density-functional theory (DFT),LDA-PZ and GGA-PBE, or hybrid B3LYP and HSE functionals, and a combination of quantum mechanics with data mining and global optimization, as well as the newly developed Primitive Cell approach for Atom Exchange (PCAE) method applied on ZnO/ZnS polytypic (hetero)structures and unknown Cr2SiN4 compounds. Finally, the theoretical modeling of materials properties has been presented. Since many of the investigated materials show a large number of desirable properties for industrial applications,ab initio calculations of electronic, elastic, and mechanical properties will be presented and compared with experiments when available.", publisher = "Belgrade : Serbian Ceramic Society", journal = "Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade", title = "Modeling and Simulation of Advanced Ceramic Materials", pages = "24", url = "https://hdl.handle.net/21.15107/rcub_vinar_11629" }
Zagorac, D.. (2023). Modeling and Simulation of Advanced Ceramic Materials. in Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade Belgrade : Serbian Ceramic Society., 24. https://hdl.handle.net/21.15107/rcub_vinar_11629
Zagorac D. Modeling and Simulation of Advanced Ceramic Materials. in Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade. 2023;:24. https://hdl.handle.net/21.15107/rcub_vinar_11629 .
Zagorac, Dejan, "Modeling and Simulation of Advanced Ceramic Materials" in Advanced Ceramics and Application :11th Serbian Ceramic Society Conference : program and the book of abstracts; September 18-20, 2023; Belgrade (2023):24, https://hdl.handle.net/21.15107/rcub_vinar_11629 .