- Title
- Ti₃GaC₂ and Ti₃InC₂: first bulk synthesis, DFT stability calculations and structural systematics
- Creator
- Cuskelly, Dylan T.; Richards, Erin R.; Kisi, Erich H.; Keast, Vicki J.
- Relation
- Journal of Solid State Chemistry Vol. 230, p. 418-425
- Publisher Link
- http://dx.doi.org/10.1016/j.jssc.2015.07.028
- Publisher
- Academic Press
- Resource Type
- journal article
- Date
- 2015
- Description
- A simple methodology for identifying possible higher order Mn+1AXn phases (n≥2) from the chemical characteristics of known phases was developed. The method was used to identify two potential M₃AC₂ phases Ti₃GaC₂ and Ti₃InC₂. After verifying that the n=1 MAX phases in these systems could be synthesised in bulk using a simple pressureless reactive sintering process, the new phases were synthesised using the same method. DFT calculations were used to test the thermodynamic stability of the new phases against the known competing phases within the same ternary systems. Both were found to be stable although Ti₃InC₂ only marginally so. Crystal structure refinements and comparison to other MAX phases revealed a linear increase in the c-axis length as a function of the atomic radius of the A element.
- Subject
- MAX phases; Ti₃GAC₂; Ti₃InC₂; structural systematics
- Identifier
- http://hdl.handle.net/1959.13/1334769
- Identifier
- uon:27358
- Identifier
- ISSN:0022-4596
- Language
- eng
- Reviewed
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