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First-principles phase diagram calculations for the rocksalt-structure quasibinary systems TiN–ZrN, TiN–HfN and ZrN–HfN
We have studied the phase equilibria of three ceramic quasibinary systems Ti(1−)(x)Zr(x)N, Ti(1−)(x)Hf(x)N and Zr(1−)(x)Hf(x)N (0 ≤ x ≤ 1) with density functional theory, cluster expansion and Monte Carlo simulations. We predict consolute temperatures (T(C)), at which miscibility gaps close, for Ti(...
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| Izdano u: | J Phys Condens Matter |
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| Glavni autori: | , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
2016
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5508868/ https://ncbi.nlm.nih.gov/pubmed/27845927 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1088/0953-8984/29/3/035401 |
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