General trends in surface stability and oxygen adsorption behavior of transition metal diborides (TMB2)

doi:10.1016/j.jmst.2018.10.012

Abstract

Abstract:

The potential applications of transition metal diborides (TMB₂) in extreme environments are particularly attractive but still blocked by some intrinsic properties such as poor resistances to thermal shock and oxidation. Since surface plays a key role during grain growth and oxygen adsorption, an insight into the surface properties of TMB₂ is essential for understanding the materials performance and accelerating the development of ultra-high temperature ceramics. By employing two-region modeling method, the stability and oxygen adsorption behavior of TMB₂ surfaces were investigated by first-principles calculations based on density functional theory. The effects of valance electron concentration on the surface stability and oxygen adsorption were studied and the general trends were summarized. After analyzing the anisotropy in surface stability and oxygen adsorption, the observed grain morphology of TMB₂ were well explained, and it was also predicted that YB₂, HfB₂ and TaB₂ may have better initial oxidation resistance than ZrB₂.

Key words: Transition metal diborides, First-principles calculation, Surface energy, Grain morphology, Oxidation resistance

Wei Sun, Fuzhi Dai, Huimin Xiang, Jiachen Liu, Yanchun Zhou. General trends in surface stability and oxygen adsorption behavior of transition metal diborides (TMB₂)[J]. J. Mater. Sci. Technol., 2019, 35(4): 584-590.

Figures/Tables 10

References

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Surface		ScB₂	YB₂	TiB₂	ZrB₂	HfB₂	VB₂	NbB₂	TaB₂
(0001)-TM	N₁	6	6	6	6	6	6	6	6
	N₂	5	5	6	4	6	5	6	6
	Δ_out, %	-2.76	-3.43	-4.70	-4.68	-2.64	-11.98	-10.46	-9.08
	Δ_in, %	0.03	0.09	0.02	0.00	-0.04	0.13	-0.14	0.04
(0001)-B	N₁	6	6	8	6	6	6	6	6
	N₂	5	5	6	5	6	6	4	6
	Δ_out, %	-10.60	-9.72	-6.49	-7.06	-5.22	2.02	-0.12	1.54
	Δ_in, %	0.13	-0.15	0.04	0.01	0.12	-0.08	-0.12	-0.15
(110)	N₁	6	7	6	6	5	6	6	6
	N₂	5	6	5	5	4	5	4	4
	Δ_out, %	-4.82	-7.70	-2.53	-4.15	-3.14	-2.51	-3.88	-3.37
	Δ_in, %	-0.08	0.11	0.14	-0.02	-0.08	0.10	0.10	-0.01
(100)-TM	N₁	9	15	9	9	9	12	15	15
	N₂	9	12	9	6	6	9	13	13
	Δ_out, %	-3.34	12.54	-15.81	-4.52	-6.77	-32.95	-23.31	-25.69
	Δ_in, %	-0.17	-0.01	0.09	-0.05	0.08	-0.03	0.08	-0.16
(100)-B(TM)	N₁	12	15	12	9	9	9	12	12
	N₂	9	12	9	8	6	9	10	10
	Δ_out, %	-41.43	-75.58	-17.33	-29.07	-25.18	-8.02	-20.33	-18.83
	Δ_in, %	-0.02	0.00	-0.03	0.08	0.10	-0.16	0.07	0.09
(100)-B(B)	N₁	12	15	12	9	9	12	12	12
	N₂	10	10	9	6	6	11	12	11
	Δ_out, %	-45.18	-50.90	-36.49	-41.75	-41.58	-35.60	-41.28	-44.56
	Δ_in, %	0.03	-0.06	0.16	-0.12	-0.13	0.01	-0.20	0.08

Surface		ScB₂	YB₂	TiB₂	ZrB₂	HfB₂	VB₂	NbB₂	TaB₂
(0001)-TM	N₁	6	6	6	6	6	6	6	6
	N₂	5	5	6	4	6	5	6	6
	Δ_out, %	-2.76	-3.43	-4.70	-4.68	-2.64	-11.98	-10.46	-9.08
	Δ_in, %	0.03	0.09	0.02	0.00	-0.04	0.13	-0.14	0.04
(0001)-B	N₁	6	6	8	6	6	6	6	6
	N₂	5	5	6	5	6	6	4	6
	Δ_out, %	-10.60	-9.72	-6.49	-7.06	-5.22	2.02	-0.12	1.54
	Δ_in, %	0.13	-0.15	0.04	0.01	0.12	-0.08	-0.12	-0.15
(110)	N₁	6	7	6	6	5	6	6	6
	N₂	5	6	5	5	4	5	4	4
	Δ_out, %	-4.82	-7.70	-2.53	-4.15	-3.14	-2.51	-3.88	-3.37
	Δ_in, %	-0.08	0.11	0.14	-0.02	-0.08	0.10	0.10	-0.01
(100)-TM	N₁	9	15	9	9	9	12	15	15
	N₂	9	12	9	6	6	9	13	13
	Δ_out, %	-3.34	12.54	-15.81	-4.52	-6.77	-32.95	-23.31	-25.69
	Δ_in, %	-0.17	-0.01	0.09	-0.05	0.08	-0.03	0.08	-0.16
(100)-B(TM)	N₁	12	15	12	9	9	9	12	12
	N₂	9	12	9	8	6	9	10	10
	Δ_out, %	-41.43	-75.58	-17.33	-29.07	-25.18	-8.02	-20.33	-18.83
	Δ_in, %	-0.02	0.00	-0.03	0.08	0.10	-0.16	0.07	0.09
(100)-B(B)	N₁	12	15	12	9	9	12	12	12
	N₂	10	10	9	6	6	11	12	11
	Δ_out, %	-45.18	-50.90	-36.49	-41.75	-41.58	-35.60	-41.28	-44.56
	Δ_in, %	0.03	-0.06	0.16	-0.12	-0.13	0.01	-0.20	0.08

Surface	Surface energy (J?m^-2)
Surface	ScB₂	YB₂	TiB₂	ZrB₂	HfB₂	VB₂	NbB₂	TaB₂
(0001)-TM	3.336	2.844	4.233	3.914	3.931	3.147	2.877	2.565
(0001)-B	3.144	2.675	4.207	3.828	3.878	3.539	3.129	2.778
(110)	2.983	1.998	4.112	3.475	3.640	3.710	2.684	2.415
(100)-TM	3.787	3.034	4.861	4.330	4.514	3.954	3.684	3.490
(100)-B(TM)	4.151	2.825	4.763	4.103	3.976	4.292	3.642	3.339
(100)-B(B)	2.670	1.760	4.192	3.353	3.553	3.857	3.141	2.892

Surface	Surface energy (J?m^-2)
Surface	ScB₂	YB₂	TiB₂	ZrB₂	HfB₂	VB₂	NbB₂	TaB₂
(0001)-TM	3.336	2.844	4.233	3.914	3.931	3.147	2.877	2.565
(0001)-B	3.144	2.675	4.207	3.828	3.878	3.539	3.129	2.778
(110)	2.983	1.998	4.112	3.475	3.640	3.710	2.684	2.415
(100)-TM	3.787	3.034	4.861	4.330	4.514	3.954	3.684	3.490
(100)-B(TM)	4.151	2.825	4.763	4.103	3.976	4.292	3.642	3.339
(100)-B(B)	2.670	1.760	4.192	3.353	3.553	3.857	3.141	2.892

	Oxygen adsorption energy (eV)
	ScB₂	YB₂	TiB₂	ZrB₂	HfB₂	VB₂	NbB₂	TaB₂
(0001)-TM	-6.115	-4.861	-6.213	-6.138	-5.444	-5.234	-5.337	-4.566
(0001)-B	-4.262	-5.304	-3.457	-3.752	-3.066	-2.938	-3.069	-3.066
(110)	-5.518	-5.254	-5.327	-5.518	-5.171	-4.454	-4.596	-4.319
(100)-TM	-5.641	-5.327	-5.095	-5.497	-4.670	-4.462	-4.580	-4.139
(100)-B(TM)	-5.823	-5.329	-5.053	-4.984	-4.569	-4.520	-4.377	-3.990
(100)-B(B)	-4.625	-4.277	-4.664	-4.450	-4.215	-4.910	-3.955	-3.758

General trends in surface stability and oxygen adsorption behavior of transition metal diborides (TMB₂)

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