<trans-title>Phase Diagrams of Novel MAX Phases</trans-title>

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]

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

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

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

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

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Table 1. Calculated lattice parameters and formation enthalpy of MAX phases

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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

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

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