Anti-perovskite carbides and nitrides A3BX: A new family of damage tolerant ceramics

doi:10.1016/j.jmst.2019.08.043

Abstract

Abstract:

Synergy effect of high stiffness and good damage tolerance is always the focus of the development of novel structural materials. Herein, a new strategy on the future damage tolerant material design is proposed to merge the strong covalent bonds into the easy shear deformed A₃B metallic box. This goal is realized by studying 126 A₃BX phases and establishing a database on their mechanical properties through high-throughput first principles calculations. The combination strategies of A₃B metallic box and XA₃ octahedra show intensive influences on the expected mechanical properties. The family includes 49 quasi-ductile compounds. Among them, four compounds (Ti₃AlN, Mn₃CuN, Ti₃TlN and Ni₃SnN) exhibit excellent damage tolerance and the other six compounds (Mn₃NiN, Mn₃GaC, Mn₃GaN, Mn₃SnC, Cr₃SnN, Co₃AlC) show both damage tolerance and high stiffness. Their competitive high temperature properties are demonstrated through the detailed investigation on the typical cases of Co₃AlC and Ti₃TlN. This study leads a novel direction for the design of the future quasi-ductile and high stiffness ceramics.

Key words: Ceramics, High-throughput calculation, A3BX phases, Damage tolerance

Wei Zhang, Yuchen Liu, Yanchun Zhou, Wai-Yim Ching, Qian Li, Wenxian Li, Jiong Yang, Bin Liu. Anti-perovskite carbides and nitrides A₃BX: A new family of damage tolerant ceramics[J]. J. Mater. Sci. Technol., 2020, 40: 64-71.

Figures/Tables 10

Fig. 1. (a) Crystal structure of A3BX and (b) Workflow of automated calculations and criteria for data screening.

Fig. 2. Comparison of calculated and experimental lattice constants [35,36].

Fig. 3. Pugh's ratio versus Cauchy's pressure of the A3BX ceramics.

Fig. 4. (a) Bulk modulus, (b) Shear modulus and (c) Young's modulus versus Pugh's ratio for binary and ternary carbides/nitrides.

Table 1 Elastic parameters of some typical materials (GPa).

Material	K	G	E	G/K
ZrB₂	229.1^b	210.5^b	483.5^b	0.92
ZrC	228^c	159^c	443^c	0.70
SiC	215^d	181.8^d	425.3^d	0.85
Si₃N₄	259^e	137^e	349^e	0.53
Al₂O₃	246.1^f	157.7^f	390^f	0.64
A₃BX ceramics with high modulus
Mn₃NiN^a	298.5	156.6	399.8	0.52
Mn₃GaC^a	252.9	136.1	346.3	0.54
Mn₃GaN^a	261.3	132.2	339.4	0.51
Mn₃SnC^a	245.0	129.8	331.0	0.53
Cr₃SnN^a	249.1	126.2	323.9	0.51
Co₃AlC^a	254.7	124.9	322.0	0.49
A₃BX ceramics with G/K < 0.3
Ti₃AlN^a	172.4	39.2	109.4	0.23
Mn₃CuN^a	200.4	53.7	147.9	0.27
Ti₃TlN^a	165.8	45.2	124.3	0.27
Ni₃SnN^a	195.4	57.5	157.0	0.29

Fig. 5. Projected electronic density of states of (a) Co3AlC and (b) Ti3TlN.

Fig. 6. Electron density differences of crystal planes (100) and (110) of (a) Co3AlC and (b) Ti3TlN.

Fig. 7. Calculated stress-strain relation for (a) Ti3TlN and (b) Co3AlC.

Fig. 8. Calculated (a) TECs and (b) heat capacities of Ti3TlN and Co3AlC.

Fig. 9. Temperature dependent elastic constants and mechanical moduli of (a) Co3AlC and (b) Ti3TlN.

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Anti-perovskite carbides and nitrides A₃BX: A new family of damage tolerant ceramics

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