M2M'AlB4 (M = Mn, Fe, Co, M' = Cr, Mo, W): Theoretical predicted ordered MAB phases with Cr3AlB4 crystal structure

doi:10.1016/j.jmst.2019.03.005

Abstract

Abstract:

The nanolaminated MAB phases have attracted great research interests due to their unusual combination of metal-like and ceramic-like properties, which is similar to MAX phases. Recently, ordered quaternary MAX phases have been discovered, which enriches the family of MAX phases, and opens a new window to tailor the properties of MAX phases and to develop new MXenes. In the present work, we explored possible ordered quaternary MAB phases with Cr₃AlB₄ structure (space group: Pmmm) by first-principles calculations. The predictions show that M₂M'AlB₄ phases with M = Mn, Fe, Co and M' = Cr, Mo, W exhibit strong tendency of ordering, where M locates at 2t site (0.5, 0.5, z₂_t) and M' locates at 1g site (0, 0.5, 0.5). The main driving force of ordering may be the differences in bonding strengths between Al and M elements. Analyses on chemical bonds reveal that bonding strengths increase following the order: Al-Mn < Al-Fe < Al-Co, which is consistent with the prediction that ordering tendency increases when M changes from Mn to Co, as derived from enthalpy differences. The ordered M₂M'AlB₄ phases with M = Mn or Fe are predicted ferromagnetic and ordered M₂M'AlB₄ phases display lower shear resistance and possibly better ductility in comparison to Cr₃AlB₄.

Key words: MAB phase, Ordered structure, First-principle calculations, Cr₃AlB₄, Chemical bonds, Ultrahigh temperature ceramics

Fu-Zhi Dai, Huimin Xiang, Yinjie Sun, Yanchun Zhou. M₂M'AlB₄ (M = Mn, Fe, Co, M' = Cr, Mo, W): Theoretical predicted ordered MAB phases with Cr₃AlB₄ crystal structure[J]. J. Mater. Sci. Technol., 2019, 35(7): 1432-1438.

Figures/Tables 8

References

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Compounds	a (?)	b (?)	c (?)	z₂_t^?	z₂_q	z₂_s	Δs (μ_B)^?
Cr₃AlB₄	2.9364	2.9359	8.0823	0.2031	0.2776	0.3923	0.00
Mn₂CrAlB₄	2.9458	2.8443	8.1215	0.1968	0.2794	0.3925	0.74
Fe₂CrAlB₄	2.9500	2.7966	8.1205	0.2023	0.2781	0.3919	2.42
Co₂CrAlB₄	2.9540	2.8704	8.0681	0.2062	0.2784	0.3917	0.00
Mn₂MoAlB₄	2.9777	3.0227	8.1172	0.2010	0.2703	0.3847	2.38
Fe₂MoAlB₄	2.9516	3.0341	8.0478	0.2047	0.2702	0.3842	1.77
Co₂MoAlB₄	2.9914	3.0435	8.0489	0.2059	0.2714	0.3840	0.00
Mn₂WAlB₄	2.9710	3.0524	8.1130	0.2015	0.2703	0.3847	2.49
Fe₂WAlB₄	2.9528	3.0530	8.0388	0.2058	0.2697	0.3837	1.65
Co₂WAlB₄	2.9863	3.0714	8.0307	0.2060	0.2714	0.3838	0.00

Compounds	a (?)	b (?)	c (?)	z₂_t^?	z₂_q	z₂_s	Δs (μ_B)^?
Cr₃AlB₄	2.9364	2.9359	8.0823	0.2031	0.2776	0.3923	0.00
Mn₂CrAlB₄	2.9458	2.8443	8.1215	0.1968	0.2794	0.3925	0.74
Fe₂CrAlB₄	2.9500	2.7966	8.1205	0.2023	0.2781	0.3919	2.42
Co₂CrAlB₄	2.9540	2.8704	8.0681	0.2062	0.2784	0.3917	0.00
Mn₂MoAlB₄	2.9777	3.0227	8.1172	0.2010	0.2703	0.3847	2.38
Fe₂MoAlB₄	2.9516	3.0341	8.0478	0.2047	0.2702	0.3842	1.77
Co₂MoAlB₄	2.9914	3.0435	8.0489	0.2059	0.2714	0.3840	0.00
Mn₂WAlB₄	2.9710	3.0524	8.1130	0.2015	0.2703	0.3847	2.49
Fe₂WAlB₄	2.9528	3.0530	8.0388	0.2058	0.2697	0.3837	1.65
Co₂WAlB₄	2.9863	3.0714	8.0307	0.2060	0.2714	0.3838	0.00

	c₁₁	c₂₂	c₃₃	c₄₄	c₅₅	c₆₆	c₁₂	c₁₃	c₂₃
Cr₃AlB₄	560	468	461	170	197	199	130	134	119
Mn₂CrAlB₄	508	450	430	165	176	196	109	170	131
Fe₂CrAlB₄	455	295	374	137	146	188	198	178	158
Co₂CrAlB₄	465	350	403	117	118	157	144	148	155
Mn₂MoAlB₄	491	334	355	143	171	187	203	132	154
Fe₂MoAlB₄	446	393	366	119	142	171	189	140	132
Co₂MoAlB₄	471	398	417	96	118	148	155	116	138
Mn₂WAlB₄	492	354	336	144	171	188	205	138	160
Fe₂WAlB₄	472	413	378	117	136	173	190	142	142
Co₂WAlB₄	495	426	421	97	117	150	156	120	136
	B	G	E	ν	G/B
Cr₃AlB₄	249	186	448	0.201	0.747
Mn₂CrAlB₄	245	171	417	0.216	0.701
Fe₂CrAlB₄	238	127	325	0.273	0.535
Co₂CrAlB₄	233	128	325	0.267	0.550
Mn₂MoAlB₄	236	140	352	0.252	0.595
Fe₂MoAlB₄	234	134	338	0.259	0.573
Co₂MoAlB₄	233	129	326	0.267	0.551
Mn₂WAlB₄	239	140	352	0.254	0.587
Fe₂WAlB₄	244	136	345	0.264	0.559
Co₂WAlB₄	240	132	335	0.267	0.551

	c₁₁	c₂₂	c₃₃	c₄₄	c₅₅	c₆₆	c₁₂	c₁₃	c₂₃
Cr₃AlB₄	560	468	461	170	197	199	130	134	119
Mn₂CrAlB₄	508	450	430	165	176	196	109	170	131
Fe₂CrAlB₄	455	295	374	137	146	188	198	178	158
Co₂CrAlB₄	465	350	403	117	118	157	144	148	155
Mn₂MoAlB₄	491	334	355	143	171	187	203	132	154
Fe₂MoAlB₄	446	393	366	119	142	171	189	140	132
Co₂MoAlB₄	471	398	417	96	118	148	155	116	138
Mn₂WAlB₄	492	354	336	144	171	188	205	138	160
Fe₂WAlB₄	472	413	378	117	136	173	190	142	142
Co₂WAlB₄	495	426	421	97	117	150	156	120	136
	B	G	E	ν	G/B
Cr₃AlB₄	249	186	448	0.201	0.747
Mn₂CrAlB₄	245	171	417	0.216	0.701
Fe₂CrAlB₄	238	127	325	0.273	0.535
Co₂CrAlB₄	233	128	325	0.267	0.550
Mn₂MoAlB₄	236	140	352	0.252	0.595
Fe₂MoAlB₄	234	134	338	0.259	0.573
Co₂MoAlB₄	233	129	326	0.267	0.551
Mn₂WAlB₄	239	140	352	0.254	0.587
Fe₂WAlB₄	244	136	345	0.264	0.559
Co₂WAlB₄	240	132	335	0.267	0.551

M₂M'AlB₄ (M = Mn, Fe, Co, M' = Cr, Mo, W): Theoretical predicted ordered MAB phases with Cr₃AlB₄ crystal structure

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