Y5Si3C and Y3Si2C2: Theoretically predicted MAX phase like damage tolerant ceramics and promising interphase materials for SiCf/SiC composites

doi:10.1016/j.jmst.2018.09.041

Abstract

Abstract:

Researching for interphase materials that can protect SiC fibers from oxygen and water vapor attacks has become one of the most important issues for the applications of SiC_f/SiC composites in high-temperature combustion environment. However, such kinds of interphase materials are not available yet. Herein, we report theoretically predicted properties of two promising interphase materials Y₅Si₃C and Y₃Si₂C₂. Although crystallizing in different structures, they share the common features of layered structure, anisotropic chemical bonding, anisotropic electrical and mechanical properties, and low shear deformation resistance. The bulk moduli for Y₅Si₃C and Y₃Si₂C₂ are 78 and 93?GPa, respectively; while their shear moduli are 52 and 50?GPa, respectively. The maximum to minimum Young’s modulus ratios are 1.44 for Y₅Si₃C and 3.27 for Y₃Si₂C₂. Based on the low shear deformation resistance and low Pugh's ratios (G/B?=?0.666 for Y₅Si₃C and 0.537 for Y₃Si₂C₂; G: shear modulus; B: bulk modulus), they are predicted as damage tolerant and soft ceramics with predicted Vickers hardness of 9.6 and 6.9?GPa, respectively. The cleavage plane and possible slip systems are (000l) and (0001)[112ˉ0] and (101ˉ0)[0001] for Y₅Si₃C, and those for Y₃Si₂C₂ are {h00} and (010)[101]. Since the oxidation products are water-vapor resistant Y₂Si₂O₇, Y₂SiO₅ and/or Y₂O₃ upon oxidation, and the volume expansions are ca 140% and ca 26% for Y₅Si₃C and Y₃Si₂C₂, they are expected to seal the interfacial cracks in SiC_f/SiC composites. The unique combination of easy cleavage, low shear deformation resistance, volume expansions upon oxidation, and the resistance of the oxidation products to water vapor attack warrant them promising as interphase materials of SiC_f/SiC composites for water-vapor laden environment applications.

Key words: Y₅Si₃C, Y₃Si₂C₂, Interphase material, Damage tolerant ceramics, Electronic structure

Yanchun Zhou, Huimin Xiang, Fu-Zhi Dai. Y₅Si₃C and Y₃Si₂C₂: Theoretically predicted MAX phase like damage tolerant ceramics and promising interphase materials for SiC_f/SiC composites[J]. J. Mater. Sci. Technol., 2019, 35(3): 313-322.

Figures/Tables 10

References

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Compound	Y₅Si₃C		Y₃Si₂C₂
Space group	P6₃/mcm (No.193)		Imma (No.74)
Z formula units	2		4
Density (g/cm³)	4.55		4.55
Lattice constant (?)	Experimental
	a?=?8.414 [27] c?=?6.369		a?=?8.426 [28] b?=?15.634 c?=?3.846
	Theoretical
	a?=?8.4681 c?=?6.3975		a?=?8.4699 b?=?15.6971 c?=?3.8746
Atomic position	Experimental
	Y1 6g (0.27, 0, 1/4) Y2 4d (1/3, 2/3, 0) Si 6g (0.62, 0, 1/4) C 2b (0, 0, 0)		Y1 8g (0.25, 0.5943, 0.25) Y2 4e (0, 0.25, 0.1936) Si 8h (0, 0.0510, 0.2437) C 8i (0.1954, 0.25, 0.6300)
	Theoretical
	Y1 6g (0.2231, 0, 1/4) Y2 4d (1/3, 2/3, 0) Si 6g (0.5904, 0, 1/4) C 2b (0, 0, 0)		Y1 8g (0.25, 0.5952, 0.25) Y2 4e (0, 0.25, 0.1969) Si 8h (0, 0.0510, 0.2434) C 8i (0.1956, 0.25, 0.6287)
Bond length and population	Y₅Si₃C
	Bond	Population		Length (?)
	Y1—C	0.39		2.4753
	Y₃Si₂C₂
	Bond	Population		Length (?)
	C—C	1.47		1.3162
	Y2—C	0.43		2.3544
	Si—Si	0.94		2.4628
	Y1—C	0.04		2.5168
	Y2—C	-0.02		2.8704
	Y1—Si	0.54		2.9382

Compound	Y₅Si₃C		Y₃Si₂C₂
Space group	P6₃/mcm (No.193)		Imma (No.74)
Z formula units	2		4
Density (g/cm³)	4.55		4.55
Lattice constant (?)	Experimental
	a?=?8.414 [27] c?=?6.369		a?=?8.426 [28] b?=?15.634 c?=?3.846
	Theoretical
	a?=?8.4681 c?=?6.3975		a?=?8.4699 b?=?15.6971 c?=?3.8746
Atomic position	Experimental
	Y1 6g (0.27, 0, 1/4) Y2 4d (1/3, 2/3, 0) Si 6g (0.62, 0, 1/4) C 2b (0, 0, 0)		Y1 8g (0.25, 0.5943, 0.25) Y2 4e (0, 0.25, 0.1936) Si 8h (0, 0.0510, 0.2437) C 8i (0.1954, 0.25, 0.6300)
	Theoretical
	Y1 6g (0.2231, 0, 1/4) Y2 4d (1/3, 2/3, 0) Si 6g (0.5904, 0, 1/4) C 2b (0, 0, 0)		Y1 8g (0.25, 0.5952, 0.25) Y2 4e (0, 0.25, 0.1969) Si 8h (0, 0.0510, 0.2434) C 8i (0.1956, 0.25, 0.6287)
Bond length and population	Y₅Si₃C
	Bond	Population		Length (?)
	Y1—C	0.39		2.4753
	Y₃Si₂C₂
	Bond	Population		Length (?)
	C—C	1.47		1.3162
	Y2—C	0.43		2.3544
	Si—Si	0.94		2.4628
	Y1—C	0.04		2.5168
	Y2—C	-0.02		2.8704
	Y1—Si	0.54		2.9382

Compound	c₁₁	c₂₂	c₃₃	c₄₄	c₅₅	c₆₆	c₁₂	c₁₃	c₂₃	P_a	P_b	P_c
Y₅Si₃C	165	165	115	50	50	57	51	42	42	-8	-8	-6
Y₃Si₂C₂	121	191	154	44	100	45	61	88	36	-12	-8	+16
Cr₅Si₃B [30]	418	418	346	148	148	143	131	142	142	-6	-6	-12
Hf₅Si₃B [30]	332	332	298	110	110	115	102	88	88	-22	-22	-13
Cr₂AlC [30]	385	385	360	154	154	132	94	118	118	-36	-36	-38
Ti₃SiC₂ [30]	354	354	344	165	165	131	91	103	103	-62	-62	-40
Rh₂YSi [3]	277	277	291	63	63	100	76	89	89	+26	+26	-24
Ir₂YSi [3]	353	353	328	70	70	121	112	102	102	+32	+32	-9
h-BN_exp [36]	811	811	27	7.7	7.7	321	169	0	0	-7.7	-7.7	-152
h-BN _cal [37]	803	803	31	3	3	267	268	3	3	0	0	+1
TiC [38]	507	507	507	172	172	172	121	121	121	-51	-51	-51
ZrC [38]	452	452	452	155	155	155	107	107	107	-48	-48	-48
HfC [38]	527	527	527	160	160	160	107	107	107	-53	-53	-53

Compound	c₁₁	c₂₂	c₃₃	c₄₄	c₅₅	c₆₆	c₁₂	c₁₃	c₂₃	P_a	P_b	P_c
Y₅Si₃C	165	165	115	50	50	57	51	42	42	-8	-8	-6
Y₃Si₂C₂	121	191	154	44	100	45	61	88	36	-12	-8	+16
Cr₅Si₃B [30]	418	418	346	148	148	143	131	142	142	-6	-6	-12
Hf₅Si₃B [30]	332	332	298	110	110	115	102	88	88	-22	-22	-13
Cr₂AlC [30]	385	385	360	154	154	132	94	118	118	-36	-36	-38
Ti₃SiC₂ [30]	354	354	344	165	165	131	91	103	103	-62	-62	-40
Rh₂YSi [3]	277	277	291	63	63	100	76	89	89	+26	+26	-24
Ir₂YSi [3]	353	353	328	70	70	121	112	102	102	+32	+32	-9
h-BN_exp [36]	811	811	27	7.7	7.7	321	169	0	0	-7.7	-7.7	-152
h-BN _cal [37]	803	803	31	3	3	267	268	3	3	0	0	+1
TiC [38]	507	507	507	172	172	172	121	121	121	-51	-51	-51
ZrC [38]	452	452	452	155	155	155	107	107	107	-48	-48	-48
HfC [38]	527	527	527	160	160	160	107	107	107	-53	-53	-53

Compound	B	G	E	v	E_x	E_y	E_z	G/B
Y₅Si₃C	78	52	128	0.227	141	141	99	0.666
Y₃Si₂C₂	93	50	127	0.272	61	160	89	0.537
Cr₅Si₃B [30]	223	138	343	0.243	344	344	272	0.619
Hf₅Si₃B [30]	168	112	275	0.227	287	287	262	0.666
Cr₂AlC [30]	188	143	346	0.210	337	337	301	0.718
Ti₃SiC₂ [30]	183	141	337	0.193	312	312	296	0.770
Rh₂YSi [3]	150	82	208	0.269	240	240	246	0.570
Ir₂YSi [3]	185	97	248	0.277	301	301	283	0.524
TiC [38]	250	180	435	0.210	-	-	-	0.720
ZrC [38]	222	162	391	0.206	-	-	-	0.729
HfC [38]	247	189	461	0.209	-	-	-	0.765

Y₅Si₃C and Y₃Si₂C₂: Theoretically predicted MAX phase like damage tolerant ceramics and promising interphase materials for SiC_f/SiC composites

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