Superior mechanical and thermal properties than diamond: Diamond/lonsdaleite biphasic structure

doi:10.1016/j.jmst.2020.03.005

Abstract

Abstract:

It has been found recently in experiments that diamond/lonsdaleite biphase could possess excellent thermal-mechanical properties, implying that the properties of carbon materials can be improved by reasonably designing their internal structures. The mechanism of the excellent performance arising from biphasic structure is still unknown and needs to be revealed. In this paper, we established a series of possible diamond/lonsdaleite biphasic structures and revealed the optimization mechanism of the biphasic structure using first principles calculations. It shows in our ab-initio molecular dynamics simulations that the lonsdaleite cannot exist stably at room temperature, which could explain why pure lonsdaleite can hardly be found or synthesized. Detailed analysis shows that partial slip would occur in the lonsdaleite region if the applied strain is sufficiently large, leading to the transition from biphasic phase to cubic phase. Then, further shear strain would be applied along the hard shear direction of the cubic structure, resulting in an ascent of stress. The results presented could offer an insight into the structural transformation at high temperature and large strain.

Key words: Ultrahard carbon materials, Biphasic structure, Extreme shear strain, Phase transition, First principle calculation

Bo Yang, Xianghe Peng, Yinbo Zhao, Deqiang Yin, Tao Fu, Cheng Huang. Superior mechanical and thermal properties than diamond: Diamond/lonsdaleite biphasic structure[J]. J. Mater. Sci. Technol., 2020, 48: 114-122.

Figures/Tables 10

Table 1 Geometric parameters and elastic parameters of diamond, lonsdaleite, cBN and wBN.

Systems	Geometric parameters (?)	Elastic parameters (GPa)
		B₀	E₁₀₀	E₁₁₀	E₁₁₁	G₁₀₀	G_111-110
Diamond	a = b = c = 3.575	434	1026	1128	1166	555	491
cBN	a = b = c = 3.625	376	948	952	873	444	341
		B₀		E_p		E_v
Lonsdaleite	a = b = 2.514, c = 4.184	483		1285		1173
wBN	a = b = 2.554, c = 4.225	374		1009		909

Fig. 1. Crystallographic stacking sequences. (a) diamond, (b) lonsdaleite.

Fig. 2. Schematic diagrams of polycrystalline sample of diamond and lonsdaleite mixture. (a-d) diamond/lonsdaleite biphases with four different stacking sequences, with white regions and yellow regions denoting diamond and lonsdaleite (Lon) regions, respectively; (e) <011 > STEM image from Canyon Diablo sample; one of {111} stacking faults, indicated by dotted white line; (f) Structure model of the region marked with white corners in (g) (Reproduced from Ref. [13]); (g) and (h) high angle HAADF-STEM image and annular bright-field STEM image of atomic structure of cBN/wBN biphases (reproduced from Ref. [24]).

Fig. 3. (a) and (b) Snapshots from ab initio MD simulations, with structural changes in diamond/lonsdaleite biphases at T = 1200 K; (c-f) Snapshots of 4L + D, (3 + 1)L + D, (2 + 1 + 1)L + D, and (1 + 1+1 + 1)L + D diamond/lonsdaleite biphases at T = 1200 K.

Fig. 4. (a) Comparison between σ-ε curves of diamond/lonsdaleite biphases and those of diamond sheared along ESD and along HSD under pure shear; (b) comparison between σ-ε curve of cBN/wBN biphases and those of cBN sheared along ESD and along HSD under pure shear; (c)-(g) key structural snapshots of 4L + D at ε0 = 0, ε1 = 0.24, ε2 = 0.25, ε3 = 0.40, and ε4 = 0.41, respectively, with yellow regions denoting lonsdaleite (Lon) regions and b denoting Burgers vector a0/6 [112ˉ].

Fig. 5. (a) Calculated GSFE curves along (111)<112> slip system, with γUg and γUs denoting respectively energy barrier on glide-set and shuffle-set planes, and γIg stable GSFE on glide-set plane. (b), (c) and (d) atomic configurations in three key structures in (111)<112> slip system: (b) initial biphasic configuration, (c) unstable configuration, and (d) stable cubic configuration.

Fig. 6. σ-ε and E-ε curves under pure shear. (a) 4L + D; (b) (3 + 1)L + D; (c) (2 + 1 + 1)L + D; (d) (1 + 1+1 + 1)L + D; (e) 4w + c;(f) (3 + 1)w + c; (g) (2 + 1 + 1)w + c; (h) (1 + 1+1 + 1)w + c.

Fig. 7. (a) Comparison between σ-ε curve of diamond/lonsdaleite biphases and those of diamond sheared along ESD and along HSD under σzz = 200 GPa; (b) comparison between σ-ε curve of cBN/wBN biphases and those of cBN sheared along ESD and along HSD under σzz = 200 GPa; (c)-(g) structural snapshots of (3 + 1)L + D at ε0 = 0, ε1 = 0.22, ε2 = 0.23, ε3 = 0.30, and ε4 = 0.31, respectively, with yellow regions denoting lonsdaleite (Lon) regions and b denoting Burgers vector a0/6 [112ˉ].

Fig. 8. (a) Comparison between σ-ε curve of diamond/lonsdaleite biphases and those of diamond sheared along ESD and along HSD under σzz=σzxtan68; (b) comparison between σ-ε curve of cBN/wBN biphases and those of cBN sheared along ESD and along HSD under σzz=σzxtan68° ; (c-g) structural snapshots of 4L + D at ε0 = 0, ε1 = 0.21, ε2 = 0.22, and ε3 = 0.42, respectively, with yellow regions denoting lonsdaleite (Lon) regions and b denoting Burgers vector a0/6 [112ˉ].

Table 2 Comparison of peak shear stress component (σzx) under uniaxial and biaxial stress states.

Systems	σ_zz =0 GPa	σ_zz = σ_zx tan68° GPa	σ_zx = 200 GPa
Diamond-easy	89.9	95.5	100.0
Diamond-hard	134..3	145.9	200.7
Lonsdaleite	106.9	160.1	200.2
4L + D	130.0	141.8	200.0

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