High-temperature neutron diffraction and first-principles study of temperature-dependent crystal structures and atomic vibrations in Ti3AlC2, Ti2AlC, and Ti5Al2C3

@article{Lane2013HightemperatureND,
  title={High-temperature neutron diffraction and first-principles study of temperature-dependent crystal structures and atomic vibrations in Ti3AlC2, Ti2AlC, and Ti5Al2C3},
  author={Nina J. Lane and Sven C. Vogel and El’ad N. Caspi and Michel W. Barsoum},
  journal={Journal of Applied Physics},
  year={2013},
  volume={113},
  pages={183519}
}
Herein we report on the thermal expansions and temperature-dependent crystal structures of select ternary carbide Mn+1AXn (MAX) phases in the Ti–Al–C phase diagram in the 100−1000 °C temperature range. A bulk sample containing 38(±1) wt. % Ti5Al2C3 (“523”), 32(±1) wt. % Ti2AlC (“211”), 18(±1) wt. % Ti3AlC2 (“312”), and 12(±1) wt. % (Ti0.5Al0.5)Al is studied by Rietveld analysis of high-temperature neutron diffraction data. We also report on the same for a single-phase sample of Ti3AlC2 for… 

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References

SHOWING 1-10 OF 100 REFERENCES

Temperature‐Dependent Crystal Structures of Ti2AlN and Cr2GeC as Determined from High Temperature Neutron Diffraction

In this work, we report on the temperature-dependent crystal structures of the isostructural, layered hexagonal phases Ti2AlN and Cr2GeC determined by Rietveld analysis of high temperature neutron

High-temperature neutron diffraction and the temperature-dependent crystal structures of the MAX phases Ti3SiC2 and Ti3GeC2

Herein, we report on the crystal structures of the isostructural Ti3SiC2 and Ti3GeC2 phases determined by Rietveld analysis of neutron diffraction data in the 100° to 1100 ° C temperature range. The

Neutron diffraction measurements and first-principles study of thermal motion of atoms in select M(n+1)AX(n) and binary MX transition-metal carbide phases

Herein, we compare the thermal vibrations of atoms in select ternary carbides with the formula M(n+1)AX(n) ("MAX phases," M = Ti, Cr; A = Al, Si, Ge; X = C, N) as determined from first-principles

Thermal expansion of select Mn+1AXn (M=earlytransitionmetal, A=Agroupelement, X=C or N) phases measured by high temperature x-ray diffraction and dilatometry

Herein we report on a systematic investigation of the thermal expansion of select Mn+1AXn phases. The bulk dilatometric thermal expansion coefficient αdil was measured in the 25–1200 °C temperature

Thermal properties of Ti3SiC2

High-pressure powder x-ray diffraction experiments and ab initio calculation of Ti3AlC2

The structural stability of the layered ternary carbide Ti3AlC2 was studied up to 35 GPa using x-ray diffraction with a Merrill–Basset-type diamond anvil cell and ab initio calculations. The

In Situ High‐Temperature Diffraction Study of the Thermal Dissociation of Ti3AlC2 in Vacuum

In this paper, the effect of high-temperature vacuum annealing on the dynamic phase stability and phase transition of Ti3AlC2 at up to 1550°C was studied using in situ neutron diffraction. The

Microstructures, Electrical, Thermal, and Mechanical Properties of Bulk Ti2AlC Synthesized by Self‐Propagating High‐Temperature Combustion Synthesis with Pseudo Hot Isostatic Pressing

The microstructure and the electrical, thermal, and mechanical properties of bulk Ti2AlC synthesized by self-propagating high-temperature combustion synthesis with pseudo hot isostatic pressing
...