Ti₃GaC₂ and Ti₃InC₂: first bulk synthesis, DFT stability calculations and structural systematics

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 M_n+1AX_n 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
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