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High-Pressure, High-Temperature Single-Crystal Growth, Ab initio Electronic Structure Calculations, and Equation of State of ε-Fe3N1+x

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons126783

Niewa,  R.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126912

Wosylus,  A.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126750

Meier,  K.
Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126644

Hanfland,  M.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126841

Schwarz,  U.
Ulrich Schwarz, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

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Zitation

Niewa, R., Rau, D., Wosylus, A., Meier, K., Hanfland, M., Wessel, M., et al. (2009). High-Pressure, High-Temperature Single-Crystal Growth, Ab initio Electronic Structure Calculations, and Equation of State of ε-Fe3N1+x. Chemistry of Materials, 21, 392-398. doi:10.1021/cm802721k.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0015-25A2-8
Zusammenfassung
The high-pressure behavior of the hard material epsilon-Fe3N1+x was studied up to 33 GPa with in situ X-ray diffraction experiments using diamond anvil cells in combination with synchrotron radiation as well as by ex situ high-temperature, high-pressure treatment at 1600(200) K in a two-stage multianvil device with a Walker-type module. Evaluation of the pressure-volume data up to 10 GPa by fitting a Murnaghan-type equation reveals a bulk modulus of B-0 = 172(4) GPa (B' = 5.7, fixed). The calculated bulk modulus (220 GPa) on the basis of density-functional theory (GGA-PAW-PBE) is in satisfying agreement with the experimental one. Single crystals of epsilon-Fe3N1+x as obtained by ex situ high-temperature, high-pressure experiments reveal in X-ray diffraction data refinements a structural model of iron atoms in the motif of a hexagonal close packing with occupation of octahedral voids by nitrogen atoms exhibiting long-range order. The preferred structural model is described in space group P312 (a = 4.7241(2) angstrom, c = 4.3862(2) angstrom, V = 84.773(6) angstrom(3), Z = 2, R(F) = 0.0339, wR(F-2) = 0.0556) and compared to a second model in P6(3)22. This choice of structural description is corroborated by the results of density-functional calculations. These yield a total energy at 0 K, which is 5 kJ/mol lower for the model in space group P312 compared to the second best alternative arrangement. Using micro- and nanoindentation techniques, a Vickers hardness of H-V = 7.4(10) GPa, a nanoindentation hardness of H = 10.1 (8) GPa, as well as a reduced elastic modulus in the amount of E-r = 178(11) GPa were measured for epsilon-Fe3N1+x single crystals.