Phase Diagrams of Novel MAX Phases

doi:10.15541/jim20190184

Abstract

Abstract:

Phase diagrams are used as an indicator to estimate the thermodynamic stabilities of the novel MAX phases (Ti₃AuC₂, Ti₃IrC₂, Ti₃ZnC₂, Ti₂ZnC). The phase diagrams of the Ti-Au-C, Ti-Ir-C, and Ti-Zn-C systems were obtained using the CALPHAD (Calculation of Phase Diagrams) approach coupled with ab initio calculations. The calculated results confirmed thermodynamic stabilities of the synthesized Ti₃AuC₂, Ti₃IrC₂, Ti₃ZnC₂, and Ti₂ZnC MAX phases, which is in great agreement with the experiment information. The present work shows a systematic method to calculate the thermodynamic stability of the novel MAX phases, which can be used as guidance to synthesize more undiscovered MAX phases.

Key words: MAX phase, CALPHAD, calculation of phase diagrams, thermodynamics, Ab initio calculations

CLC Number:

TQ174

CHEN Lei-Lei, DENG Zi-Xuan, LI Mian, LI Peng, CHANG Ke-Ke, HUANG Feng, DU Shi-Yu, HUANG Qing. Phase Diagrams of Novel MAX Phases[J]. Journal of Inorganic Materials, 2020, 35(1): 35-40.

Figures/Tables 6

Fig. 1 (a) Crystal structures of MAX phases in 211 and 312 type; (b) Schematic of synthesizing Ti2ZnC via an A-elements substitution reaction in a molten salts bath[6]

Fig. 2 Sketch of CALPHAD method combined with ab initio calculations aiming at obtaining the phase diagrams of MAX phases

Table 1 Calculated lattice parameters and formation enthalpy of MAX phases

Phase	Lattice parameter/nm		Enthalpy of formation/ (kJ?mol^-1?atom^-1)
Phase	a	c	Enthalpy of formation/ (kJ?mol^-1?atom^-1)
Ti₂AuC	0.3073	1.3755	-66.260
Ti₂IrC	0.2981	1.3377	-75.383
Ti₂ZnC	0.3059	1.3726	-55.925
Ti₃AuC₂	0.3087	1.8650 (1.856)*	-76.083
Ti₃IrC₂	0.3025	1.8196	-80.800
Ti₃ZnC₂	0.3078 (0.3094)^#	1.8613 (1.8721)^#	-69.105

Fig. 3 Calculated isothermal sections of the Ti-Au-C system at different temperatures

Fig. 4 Calculated isothermal sections of the Ti-Ir-C system at different temperatures

Fig. 5 Calculated isothermal sections of the Ti-Zn-C system at different temperatures

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