Synthesis of ternary varieties of ε-Fe N: Experiment and theory. Joint ...
Synthesis of ternary varieties of ε-Fe N: Experiment and theory. Joint ...
Synthesis of ternary varieties of ε-Fe N: Experiment and theory. Joint ...
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www.iac.uni-stuttgart.de<br />
03-10<br />
Theoretical Method & Strategy<br />
Used Programs:<br />
• DFT calculations using the program VASP<br />
- generalized gradient approximation (GGA) <strong>of</strong> PBE-type<br />
- projector-augmented wave (PAW) potentials<br />
- Energy cut-<strong>of</strong>f: 500 eV<br />
• Thermochemical properties using the program FROPHO<br />
Procedure:<br />
- Investigating the influence <strong>of</strong> pressure<br />
- Investigating the influence <strong>of</strong> temperature<br />
→ Finding the synthesis conditions<br />
Max-Planck-Institut<br />
für Chemische Physik fester St<strong>of</strong>fe
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