Catalytic Effect Analysis of Metallic Catalyst During Diamond Single Crystal Synthesis

doi:10.1007/s40195-013-0019-x

Abstract

Abstract:

By transition metals (Fe, Ni, Mn, Co) and their alloys as catalysts during the diamond synthesis, some transition phases will be formed, such as Fe₃C type carbides and γ solid solutions. Based on the empirical electron theory of the solid and molecules, the valence electron structures of different kinds of carbides and γ solid solutions and the relative electron density differences of various diamond/carbide and γ solid solution/carbide interfaces were calculated and analyzed in this paper. The electron structure conditions of the ideal catalyst were presented by analyzing the different catalytic effects of the catalysts, which provide a new theoretical path to the optimal design of the catalyst composition.

Key words: Diamond, Catalytic effect, Carbide, Electronic structure

Li Li, Shibo Xing. Catalytic Effect Analysis of Metallic Catalyst During Diamond Single Crystal Synthesis[J]. Acta Metallurgica Sinica (English Letters), 2014, 27(1): 161-167.

Figures/Tables 7

Table 1 The VESs of carbide/diamond interfaces

Carbide	σ_N	σ	Δρ_min (%)
Fe₃C	444	206	0.0590
(Fe, Ni)₃C	410	216	0.0271
(Fe, Mn)₃C	413	139	0.1040
(Fe, Co)₃C	370	31	0.0390
Ni₃C	803	130	1.4792
(Ni, Mn)₃C	932	160	1.5163
(Ni, Fe)₃C	836	135	1.4352
(Ni, Co)₃C	782	116	1.4791
Mn₃C	562	231	0.0040
(Mn, Fe)₃C	524	326	0.0030
(Mn, Ni)₃C	415	186	0.0150
(Mn, Co)₃C	445	212	0.0020
Co₃C	417	258	0.0326
(Co, Fe)₃C	586	319	0.1101
(Co, Ni)₃C	479	273	0.0581
(Co, Mn)₃C	644	377	0.0431

Fig. 1 Crystal structure of Fe3C and (Fe, Ni)3C

Fig. 2 Distribution of atoms and bonds in γ-(Fe, Ni) cell

Fig. 3 The minimum electron density difference across γ-(Fe, Me)/Fe3C interface

Fig. 4 The minimum electron density difference across γ-(Ni, Me)/Ni3C interface

Fig. 5 The minimum electron density difference across γ-(Mn, Me)/Mn3C interface

Fig. 6 The minimum electron density difference across γ-(Co, Me)/Co3C interface

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