Back to Search
Start Over
Mechanical properties of structural materials from first-principles
- Source :
-
Current Opinion in Solid State & Materials Science . Feb2006, Vol. 10 Issue 1, p19-25. 7p. - Publication Year :
- 2006
-
Abstract
- Abstract: First-principles method based on the electronic structure theory is one of the most promising approaches of computational materials design. Although only a few of mechanical properties (e.g., ideal strength and elastic constants) are accessible directly by first-principles calculations, such methods may predict the complex mechanical properties by extracting appropriate calculable parameters (e.g., the ratio of bulk modulus to shear modulus, the formation energies of and interaction energies between lattice defects) and adopting proper models (e.g., Peierls–Nabarro model for dislocation core). In this paper, we briefly review recent first-principles investigations of mechanical properties of structural materials, covering topics of ideal strength, elastic constants, and lattice defects. Some of the major recent advances, such as the application of coherent potential approximation coupled first-principles methods (accurate enough for the calculating of the elastic constants of random alloys with complex compositions), the appreciation of the importance of low C 11–C 12 to the ‘super properties’ of BCC-Ti based alloys, and the relationship between solute–vacancy interaction and creep resistance, etc., are highlighted. [Copyright &y& Elsevier]
- Subjects :
- *ELECTRONIC structure
*CONSTRUCTION materials
*MECHANICS (Physics)
*ALLOYS
Subjects
Details
- Language :
- English
- ISSN :
- 13590286
- Volume :
- 10
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Current Opinion in Solid State & Materials Science
- Publication Type :
- Academic Journal
- Accession number :
- 22938616
- Full Text :
- https://doi.org/10.1016/j.cossms.2006.02.002