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Functional Diamond Volume 4, 2024 - Issue 1
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Research Article

Preferential orientation of diamond formation on TaC: Diamond(111)//TaC(111)

Shaohua Lua College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, People’s Republic of China;b Moganshan Diamond Research Center, De Qing, Hu Zhou, People’s Republic of China;c Diamond Joint Research Center for Zhejiang University of Technology and Tanghe Scientific & Technology Company, De Qing, Hu Zhou, People’s Republic of ChinaORCID Iconhttps://orcid.org/0000-0002-1837-2561View further author information
ORCID Icon,
Xiongtao Zhanga College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, People’s Republic of China;b Moganshan Diamond Research Center, De Qing, Hu Zhou, People’s Republic of China;c Diamond Joint Research Center for Zhejiang University of Technology and Tanghe Scientific & Technology Company, De Qing, Hu Zhou, People’s Republic of ChinaView further author information
,
Yuhao Zhenga College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, People’s Republic of China;b Moganshan Diamond Research Center, De Qing, Hu Zhou, People’s Republic of China;c Diamond Joint Research Center for Zhejiang University of Technology and Tanghe Scientific & Technology Company, De Qing, Hu Zhou, People’s Republic of ChinaView further author information
,
Meiyan Jianga College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, People’s Republic of China;b Moganshan Diamond Research Center, De Qing, Hu Zhou, People’s Republic of China;c Diamond Joint Research Center for Zhejiang University of Technology and Tanghe Scientific & Technology Company, De Qing, Hu Zhou, People’s Republic of ChinaView further author information
,
Chengke Chena College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, People’s Republic of China;b Moganshan Diamond Research Center, De Qing, Hu Zhou, People’s Republic of China;c Diamond Joint Research Center for Zhejiang University of Technology and Tanghe Scientific & Technology Company, De Qing, Hu Zhou, People’s Republic of ChinaView further author information
&
Xiaojun Hua College of Materials Science and Engineering, Zhejiang University of Technology, Hangzhou, People’s Republic of China;b Moganshan Diamond Research Center, De Qing, Hu Zhou, People’s Republic of China;c Diamond Joint Research Center for Zhejiang University of Technology and Tanghe Scientific & Technology Company, De Qing, Hu Zhou, People’s Republic of ChinaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0001-7851-9900View further author information
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Article: 2300764 | Received 25 Sep 2023, Accepted 26 Dec 2023, Published online: 04 Mar 2024

Figures & data

Figure 1. (a) Raman spectrum and (b) FESEM image of the as-deposited nanocrystalline diamond film; (c) low-magnification TEM image of the interface region; (I) the HAADF image; (II)-(IV) EDX mapping information of Si, Ta, and C, respectively. (d) High-magnification TEM image of the interface region, corresponding enlarged images and FT images of regions 1 and 2 in (b).

Figure 1. (a) Raman spectrum and (b) FESEM image of the as-deposited nanocrystalline diamond film; (c) low-magnification TEM image of the interface region; (I) the HAADF image; (II)-(IV) EDX mapping information of Si, Ta, and C, respectively. (d) High-magnification TEM image of the interface region, corresponding enlarged images and FT images of regions 1 and 2 in (b).

Figure 2. Side view and top view of the four different Diamond111)/TaC (111) interface models: (a) Dia-Model I, (b) Dia-Model II, (c) Dia-Model III, (d) Dia-Model IV, and the three different graphite (002)/TaC (111) interface models: (e) Gra-Model Ⅴ, (f) Gra-Model Ⅵ, (g) Gra-Model Ⅶ.

Figure 2. Side view and top view of the four different Diamond111)/TaC (111) interface models: (a) Dia-Model I, (b) Dia-Model II, (c) Dia-Model III, (d) Dia-Model IV, and the three different graphite (002)/TaC (111) interface models: (e) Gra-Model Ⅴ, (f) Gra-Model Ⅵ, (g) Gra-Model Ⅶ.

Table 1. Adsorption energy of C atom on TaC surfaces.

Figure 3. Universal binding energy relation curves of four Diamond(111)/TaC (111) interfaces and three graphite (002)/TaC (111) interfaces.

Figure 3. Universal binding energy relation curves of four Diamond(111)/TaC (111) interfaces and three graphite (002)/TaC (111) interfaces.

Table 2. Interface distance (d0), adhesion work (Wad) calculated using the two different methods (UBER and fully relaxation).

Figure 4. Charge density differences for fully relaxed Diamond(111)/Tac(111) and Graphite(002)/Tac(111) interfaces, (a) Relaxed-Dia-Model I; (b) Relaxed-Dia-Model II; (c) Relaxed-Gra-Model Ⅴ; (d) Relaxed-Gra-Model Ⅶ.

Figure 4. Charge density differences for fully relaxed Diamond(111)/Tac(111) and Graphite(002)/Tac(111) interfaces, (a) Relaxed-Dia-Model I; (b) Relaxed-Dia-Model II; (c) Relaxed-Gra-Model Ⅴ; (d) Relaxed-Gra-Model Ⅶ.

Figure 5. Partial density of states (PDOS) for fully relaxed Diamond(111)/Tac(111) and Graphite(002)/Tac(111) interfaces, (a) Relaxed-Dia-Model I; (b) Relaxed-Dia- Model II; (c) Relaxed-Gra-Model Ⅴ; (d) Relaxed-Gra-Model Ⅶ.

Figure 5. Partial density of states (PDOS) for fully relaxed Diamond(111)/Tac(111) and Graphite(002)/Tac(111) interfaces, (a) Relaxed-Dia-Model I; (b) Relaxed-Dia- Model II; (c) Relaxed-Gra-Model Ⅴ; (d) Relaxed-Gra-Model Ⅶ.
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