Effects of boron and carbon on the ideal strength of Ni solution and Ni3Al intermetallics: A first-principles study of tensile deformation
| Autor: | Meng-Li Huang, Chong-Yu Wang |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
General Computer Science Doping Metallurgy Intermetallic General Physics and Astronomy chemistry.chemical_element 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology 01 natural sciences Crystal Computational Mathematics chemistry Mechanics of Materials Lattice (order) 0103 physical sciences Ultimate tensile strength General Materials Science Redistribution (chemistry) Composite material 010306 general physics 0210 nano-technology Anisotropy Boron |
| Zdroj: | Computational Materials Science. 140:140-147 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/j.commatsci.2017.08.041 |
| Popis: | The ideal strength of a material, which provides an upper limit of stress before the material fails, can provide information crucial to understanding the mechanical properties of real materials. The effects of boron and carbon on the ideal tensile strength (σIT) of both Ni solution and Ni3Al intermetallics along the [0 0 1], [1 1 0], and [1 1 1] directions were investigated by using the first-principles method. Based on the stress–strain relationships, σIT and critical strain (eC) of non-doped and doped systems in the [1 1 0] direction were far smaller than those in the [0 0 1] and [1 1 1] directions. Moreover, due to the anisotropy of the crystals therein, these two elements had different influences on σIT and eC of Ni and Ni3Al in three specific crystal directions. Boron and carbon increased σIT in Ni and Ni3Al in the [1 1 0] direction and the addition of boron increased eC of Ni and Ni3Al in the [1 1 0] direction by 12.5% and 25%, respectively. Furthermore, the nature of the bonding of these two elements with host atoms, lattice evolution, and charge redistribution in the tensile process were analysed. |
| Databáze: | OpenAIRE |
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