| Autor: |
Jie Qiong Hu, Man Men Liu, You Cai Yang, Ming Xie, Ji Ming Zhang, Yong Tai Chen |
| Rok vydání: |
2013 |
| Předmět: |
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| Zdroj: |
Advanced Materials Research. :151-156 |
| ISSN: |
1662-8985 |
| DOI: |
10.4028/www.scientific.net/amr.798-799.151 |
| Popis: |
A theoretical study on Ru1-xPdxZr solid solutions has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA) level. Stability and martensite transformation analysis were performed based on the formation energy and electronic structures. The results show that the ternary phase Ru2Pd6Zr8is stable because the de-mixing energy of Ru2Pd6Zr8is-0.05eV. The calculated cohesive energy, bond length and density of states showed that the orthorhombic-Ru2Pd6Zr8is more stable than bcc-Ru2Pd6Zr8, for the martensite transformation occurs when about 70% of the Ru atoms are replaced by Pd atoms. The studies provide a theoretical basis to the development and application of Ru1-xPdxZr solid solution. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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