| 报告题目 | Quantum Simulations of Materials at Large Scale: from Finite Elements to Electrons by QCDFT Method |
| 报告人 | Dr.Qing Peng |
| 报告人单位 | Department of Mechanical, Aerospace & Nuclear Engineering, Rensselaer Polytechnic Institute, Troy, New York, USA |
| 报告时间 | 2012-10-09 |
| 报告地点 | 合肥微尺度物质科学国家实验室九楼会议室(9004室) |
| 主办单位 | 合肥微尺度物质科学国家实验室 |
| 报告介绍 | Abstract： Mechanical properties are fundamental and critical for designing advanced materials and systems with enhanced safety margin and energy efficiency. A typical fracture in a solid material always starts with electronic bonds breaking at the scale of angstroms (10-10 m), spanning several orders of magnitude in scale of space. It is desired to have electrons modeled in large scale modeling of materials mechanical properties when electronic bonds breaking and forming are involved. Quasi-Continuum Density Functional Theory (QCDFT) method is a full scale modeling of materials from finite elements to electrons based entirely on quantum mechanics. All energies and forces are calculated from first-principles density functional theory without any empirical parameters. In this talk, the QCDFT method will be introduced, emphasizing on the quantum mechanical/finite element coupling. Examples of QCDFT applications in nanoindentation, solid solution hardening, crack, defects (impurities, vacancies, dislocations, and grain boundaries), hydrogen embrittlement, tribology, and self-healings in advanced materials will be presented. |
