Calculations of Theoretical Strength: State of the Art and History
| Authors | |
|---|---|
| Year of publication | 2004 |
| Type | Article in Periodical |
| Magazine / Source | Journal of Computer-Aided Materials Design |
| MU Faculty or unit | |
| Citation | |
| Field | Physical chemistry and theoretical chemistry |
| Keywords | theoretical strength; ab initio calculations; semiempirical methods |
| Description | Current state and historical evolution of theoretical strength calculations is presented as a brief overview completed by a database of selected theoretical and experimental results. Principles of a sophisticated analysis of mechanical stability of crystals are elucidated by means of a schematic example. Stability conditions and Jacobian matrixes are presented for selected crystalline symme-tries and deformation paths. The importance of this analysis for understanding micromechanics of fracture is shown on the background of the influence of crystal defects. Differences between theo-retical and experimental TS values are discussed and some challenging tasks are outlined for the near future. |
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