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| Hauptseite > Workflowsammlungen > Publikationsgebühren > Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale > print |
| Hauptseite > Workflowsammlungen > Publikationsgebühren > Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale > print |
| 001 | 845293 | ||
| 005 | 20240711092258.0 | ||
| 024 | 7 | _ | |a 10.3390/met8040280 |2 doi |
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| 037 | _ | _ | |a FZJ-2018-02571 |
| 082 | _ | _ | |a 530 |
| 100 | 1 | _ | |a Korbmacher, Dominique |0 P:(DE-HGF)0 |b 0 |
| 245 | _ | _ | |a Modeling of Phase Equilibria in Ni-H: Bridging the Atomistic with the Continuum Scale |
| 260 | _ | _ | |a Basel |c 2018 |b MDPI |
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| 520 | _ | _ | |a n this paper, we present a model which allows bridging the atomistic description of two-phase systems to the continuum level, using Ni-H as a model system. Considering configurational entropy, an attractive hydrogen–hydrogen interaction, mechanical deformations and interfacial effects, we obtained a fully quantitative agreement in the chemical potential, without the need for any additional adjustable parameter. We find that nonlinear elastic effects are crucial for a complete understanding of constant volume phase coexistence, and predict the phase diagram with and without elastic effects |
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| 700 | 1 | _ | |a von Pezold, Johann |0 P:(DE-HGF)0 |b 1 |
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| 700 | 1 | _ | |a Hüter, Claas |0 P:(DE-Juel1)169125 |b 4 |
| 700 | 1 | _ | |a Spatschek, Robert |0 P:(DE-Juel1)130979 |b 5 |e Corresponding author |
| 773 | _ | _ | |a 10.3390/met8040280 |g Vol. 8, no. 4, p. 280 - |0 PERI:(DE-600)2662252-X |n 4 |p 280 |t Metals |v 8 |y 2018 |x 2075-4701 |
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