Abstract
The acoustic emission (AE) response to brittle cutting of 6H-SiC was studied by molecular dynamics simulation. The micro-deformation and crack formation at atomic scale were analyzed. Furthermore, the AE sources in machining were distinguished and their corresponding AE characteristics were discussed. The results show that the brittle deformation process of 6H-SiC at cutting depth of 77 nm is simple but unusual. The deformation possesses discontinuous dislocation propagation and divides the deformed workpiece into pieces, and then the crack is initiated from a fast dislocation propagation. The compressive stress results in the decline of AE power initially. Three AE sources clustered in the frequency-energy analysis are lattice vibration, dislocation propagation and crack propagation. In addition, the AE response of two times of dislocation propagation shows a higher frequency characteristic than lattice vibration does at temperature of 1 K, with the lowest energy occupation in total. On the contrary, the AE response of crack propagation has apparent frequency and energy accumulation characteristics.
Science Press


As an ultra-precision machining methods, nano-cuttin
A comprehensive exploration of AE sources helps understand the deformation behavior and the cutting conditions. According to the review of Vinogrado
During the cutting process of brittle materials, the brittle fracture always originates from the micro crack of machined surface by brittle cutting mode, which degrades the mechanical strength of products, such as silicon and germanium. The activities of dislocations are conducive to the plasticity of metals. Besides, the brittle fracture usually happens under high pressure when the dislocation-starvation occurs. Regarding the cutting process, ductile mode cutting can prevent cracks from the cutting surface or subsurface, and the precise control of BDT of cutting mode is thereby necessary for controlling cracks in machining.
The 6H-SiC, which is a kind of the ceramics, has about half hardness of the diamond and has been applied in the semiconductor manufacturing. The brittle mode machining degrades the performance of product dramatically, so the ductile machining control is necessary. The stacking sequence of 6H-SiC is ABCACB. 6H-SiC attracts attention for its thermal shock resistance, high chemical inertness and high thermal conductivit
From the view of the nature of AE, it is capable to detect defects at nano scale, and extensive tests in different scales have proven that AE signal is sensitive enough for detecting defects even at nanometric scale. Deschanel et a
As a supplement to the experiments, MD method can easily avoid the electronic noises and impurities of specimen. The energy of AE rapidly decreases with the log of distance, and only the AE from dislocation movement needs to be further investigated because the sensors located on the surface are more sensitive to the strain on the surface. In addition, the experimental investigation of the AE inside the workpiece can bring details for THz frequency and the motion of dislocations.
In this study, the simulation of ductile machining of 6H-SiC was carried out to investigate AE at nano scale. Nano cracks and dislocations in cutting process were studied with their AE response in detail. The simulation, methods of spectral analysis, the results of simulation and spectral analysis were discussed.
As shown in

Fig.1 Schematic diagram of cutting model with data collecting points
The cell structure of 6H-SiC is shown in Fig.

Fig.2 Schematic diagram of cell structure (a), stacking sequence (b), slip systems of hexagonal crystal (c) of 6H-SiC
The MD simulation was carried out using large-scale atomic/molecular massively parallel simulator (LAMMPS
(1) |
where Ωi is the volume of atom i; mi is mass of atom i; viα and viβ are velocities of atom i along the direction α and β, respectively; and are the distance and force between atom i and j along the direction of α and β, respectively. Then the second-order stress tensor is given as follows:
(2) |
Voronoi algorith
Potential energy function is the function of potential energy and distance between atoms. The Vashishta potential was adopted in modelling elastic properties and deformation behavior of 6H-Si
(3) |
where rij is the distance between atom i and j, i.e., rij=ri-rj and ri is the position of atom i; cosθijk=rijrik/(rijrik). But the interaction potential between C atoms was not stable for diamond structure, and the Morse potential was adopted for the interaction between C atoms in the cutting tool and (C, Si) atoms in workpiece. The Morse potential can be described as follows:
(4) |
where D is the cohesive energy, α is the inverse length scaling factor and r0 is the equilibrium distance of atoms. D, α and r0 for C atoms between the tool and workpiece are 0.18 eV, 0.0455 n
The structure was visualized by OVITO open source softwar
Since AE behaves in the form of stress waves, the AE signal was extracted by a statistical average of stress in a sphere at the points Pi (i = 1, 2, …, 12), which is defined by
(5) |
The procedure of AE data processing is shown in
(6) |
(7) |
(8) |

Fig.3 Schematic diagram of AE data processing
The crack formation process of brittle cutting with 4 timesteps is shown in Fig.4. The stress coloring of atoms of dislocation propagations (DPs) during the brittle cutting can be seen clearly, as well as the dislocation distribution without workpiece atoms.
The elastic deformation was processed transiently for about 10 ps on the touch between the tool and workpiece. As shown in Fig.4a and 4b, at timestep of 183 ps, the DP begins under the compressive stress along X axis tilted of about -60º, and then the first possible crack site (PCS) forms subsequently. The dislocation is numbered in sequence, as shown in Fig.4a, 4d, and 4g. As shown in Fig.4c, it can be seen that the overall shape of dislocation 1 or 3 is consistent with the shape of the tool, meaning that the deformation degree of the workpiece is induced by the tool shape and the dislocation 1 or 3 on basal plane dominates the deformation process. Dislocation 2 occurs at 233 ps, as shown in Fig.4d. As a supplement of dislocation 1, dislocation 2 accommodates the deformation part of workpiece below dislocation 1 along the same direction. It is worth noting that the dislocation 2 begins to form at 172 ps and some trails at 233 ps still can be distinguished in Fig.4e. As a result of the two timesteps of DPs, the part of workpiece ahead of the tool is divided into three pieces, facilitating the formation of dislocation 3 not along the direction of dislocation 1, which is important to interpret the brittle fracture of 6H-SiC. After suffering the compressive stress, the dislocation 3 in Fig.4d propagates backwards along an opposite direction of dislocation 2 in X axis, and the second PCS forms after several picoseconds. It can be inferred that the back propagation of dislocation 3 is related with the symmetry of 6H-SiC crystal along Y axis. Besides, compared with Fig.4b and 4h, a higher level of compressive stress distribution in Fig.4e occurs, which can be concluded that the backward propagation of dislocation 3 only occurs when the propagation of dislocation along direction of dislocation 1 is hard and a higher compressive stress exists.

The second PCS at 233 ps is about to expand just right ahead of the tool. However, the crack does not form there for some reasons. Firstly, as shown in Fig.4e, the yellow-colored atoms are more than those in other subpictures, which indicates the existence of a larger deformation degree. Secondly, the undeformed atoms escaping from three times of DPs suffer from an increasing strain along Y axis, i.e., the dislocation 4 is generated before the crack formation. As shown in Fig.4, at 240 ps, the final DP before crack formation (dislocation 4) forms after the dislocation 3 forms and the second PCS disappears under compressive stress. The dislocation 4 grows rapidly to 26 nm in 7 ps, i.e., the growth rate is 26 km/s. At the same time, the final crack forms, as shown in Fig.4h. The front part of workpiece is divided into several pieces after DPs, and then compressed into the amorphous state, as shown in the dislocation-starvation area in Fig.4c, 4f, and 4i. Besides, the evident propagation of the final crack at 260 ps is shown in Fig.4j, and the V-shaped region caused by several times of DPs removes due to the expanding of the final crack.

It is reported that the critical cutting depth of BDT is 75 nm with the applied load of 12.2 m
As shown in Fig.5a, the crack length increases with a similar trend of dislocation length, and circulates with a combination of a rapid increase and a stagnation. The stagnation stage at 255 ps is considered as the result of the connection of a layer of atoms in the opening crack, followed by a long stagnation phase with the connection of a layer of atoms at 265 ps, which lasts for 50 ps until the overall break of the layer of atoms finishes, as indicated in Fig.5a at 315 ps. Finally, the layer of the connected atoms disappears and the dislocation length increases faster. It can be easily concluded that the size effect is considered. The crack expansion goes into stagnation when the crack propagates to an extend with closer crack tip to the fixed boundary, and then the crack expansion decelerates. On the other hand, the opening angle of the crack increases and suffers from an increasing cutting force Fy since the crack forms at 240 ps with the expected deceleration of crack propagation along X axis.
The median frequency (fm) and AE power (E) are plotted in Fig.6 at different depth points Pi (i=1, 2, …, 12). The input signal is compressive stress for the analysis with the simulation temperature at 1 K, which suppresses the lattice vibration at room temperature. As a result, most of the fm points scatter near zero, and the other AE sources can be well distinguished from lattice vibration with higher frequency of fm. For instance, the single point of fm around 7700 GHz of P5 results from the disappearance of atoms by the push force of the moving tool, as shown in


Fig.7 Cutting model at 320 ps during the cutting process
Apart from the lattice vibration, AE sources also include the DP. As shown in Fig.6f~6h, the corresponding formation timestep of DP 1 and DP 4 is T1 (183 ps) and T2 (240 ps), respectively. These timesteps are the end of formation of each DP, and the DP related AE is already emitted at the beginning. From the view of AE, two valleys of the curve of P6 located ahead of T1 and T2 indicate the beginning of DP 1 and DP 4, respectively. The high frequency fm points represent DPs accordingly. As the acoustic wave propagates from P6 to P7, the acoustic waves from the two DPs arrive with a delay and get closer to T1 and T4, respectively. The change of the acoustic wave of P8 shows the similar trend. So it can be concluded that the DP is one of AE sources and can lower AE power and increase the fm with the temperature at 1 K.
In comparison with the AE response of DP, the crack propagation has relatively more intense AE characteristics. As shown in Fig.6e~6h, the last part of fm scatter in Fig.6g and 6h is relatively high, which is considered as the result of crack propagation. On the contrary, as shown in Fig.6f, the last part of fm gets near to zero, because the crack formation site is behind the point P6. What is more, the high fm scatter in Fig.6j~6l is obviously not from the crack due to the far away distance and severely compressed atoms, so it is from the plastic deformation near the edge of the cutting tool, which is raised by the break of many bonds under the fierce compressive stress. Furthermore, the high frequency region of fm varies with the position of cutting tool, and the high frequency region of fm increases with the increase of cutting tool distance and disappears when the tool moves away.
Understanding the kinetics of different AE sources with respect to timestep helps to identify and compare them simply and evidently. Especially, the AE events from different AE sources can be figured out, and compared with in-situ observations. The clustering analysis of median frequency (fm) and AE power (E) distribution is shown in Fig.8a1~8a4, and energy accumulation Ec of each cluster is shown in Fig.8b1~8b4. The formation time of DP 1 and DP 4 at timestep T1 (183 ps) and T2 (240 ps) is labeled as well. The clustering procedure of the fm-E bivariate distribution is partitioned manually, because the number of these points is quite small and the points distribution is easily distinguishable. So a precise clustering of some specific points is necessary. The first AE source colored in black is obviously the lattice vibration, which causes an array of black points scatter corresponding to the lowest fm, and each Ec of cluster 1 in Fig.8b1~8b4 can be fitted by a curve with the same oblique angle. On the other hand, the single red point in Fig.8a1 results from the disappearance of atoms, giving rise to the platform of blackline in Fig.8b1. There are two other similar platforms in Fig.8b3 and 8b4 caused by the disturbance from the third AE source, as indicated by the green lines. Moreover, the deformation process is closely related with phonon, and the relevant phonon frequencies are in the range of 100 GHz to several terahertz at the lattice temperature of a few degrees of Kelvi

As shown in Fig.8a2, the other two clusters at P6 is colored in red and green respectively. The three red points around 7200 GHz and two green points around 6800 GHz of fm-E scatter are separately clustered although they are from the same AE source. The increased part of Ec of cluster 2 and cluster 3 in Fig.8b2 has a delay with respect to T1 and T2, which is similar to the delay at P6 in Fig.6. All these results indicate that the AE source of cluster 2 and 3 is DP 1 and DP 4, respectively. Then it can be concluded that the AE from one DP can have different fm with a similar energy level. The fm-E scatter points from DP 1 and DP 4 at P7 and P8 are clustered into the second AE source, which are colored in red, showing a lower frequency of fm and a gradual increase of Ec during 200~300 ps, and the third AE source colored in green has the highest frequency distribution of fm and Ec increases dramatically after 300 ps. The AE source forms after the crack formation, and it is considered to be the crack expansion. Furthermore, the crack formation site locates behind the points P5 and P6, which means that the influence of crack expansion on AE of the two points is weak. What’s more, the wave propagation process also can be seen in Fig.8b2~8b4. For example, the increasing energy point of Ec curve in red at the beginning in Fig.8b2, and the corresponding delays from P6 to P8 all indicate the propagation time of AE wave from DP, as well as the third AE source colored in green.
As reported by Vinogradov et a
1) Under high compressive stress, the dislocation propagations (DPs) along -X axis is likely to occur. Consequently, four times of DPs divide the deformed workpiece ahead of the tool into several pieces, and each piece does not undergo the plastic deformation. With the increase of cutting distance, the compressive stress from the tool compresses each piece into amorphous state.
2) The crack begins with a fast DP near the nose of the cutting tool to the front, which reduces cutting force Fx sharply, and Fy increases sharply during the formation of the crack. In addition, the crack length circularly increases with a stage of stagnation, and the expanding rate of crack length decelerates at the end of cutting because of the size effect.
3) Three acoustic emission (AE) sources including lattice vibration, DP and crack propagation are derived from the cutting process. The low temperature constrains the vibration of atoms, and it has the lowest median frequency (fm) distribution. The crack propagation has a relative higher level for accumulated energy of AE power (E) and median frequency distribution. The fm-E analysis indicates that the lattice vibration still occupies a large proportion in the energy accumulation during the cutting process. Besides, the attenuation of AE wave can be observed from the data collecting points.
4) Compared with the lattice vibration, DP increases the median frequency but decreases the AE power. For the same one DP, the fm frequency scatter is different but has the same energy level of AE power.
5) The initial decline of AE power results from the compressive stress from interaction between the tool and workpiece, which constrains the amplitude of lattice vibration and reduces the AE power consequently. The subsequent decline of AE power results from not only the compressive stress, but also the dislocation activities and crack propagation. In addition, the reflection of AE near the free surface and fixed boundary leads to the oscillation of AE power with a general higher median frequency values.
References
Zhang J G, Cui T, Ge C et al. International Journal of Machine Tools and Manufacture[J], 2016, 106: 109 [Baidu Scholar]
Xiao L L. International Journal of Machine Tools and Manufacture[J], 2020, 42(2): 157 [Baidu Scholar]
Deschanel S, Rhouma W B, Weiss J. Scientific Reports[J], 2017, 7(1): 1 [Baidu Scholar]
Lee S H, Ahn B W. Key Engineering Materials[J], 2006, 326-328: 405 [Baidu Scholar]
Alberto C, Giuseppe L. Acoustic Emission and Critical Phenomena[M]. London: Taylor & Francis, 2014 [Baidu Scholar]
Vinogradov A Y, Merson D L. Low Temperature Physics[J], 2018, 44(9): 930 [Baidu Scholar]
Eshelby J D. Physical Review[J], 1953, 90(2): 248 [Baidu Scholar]
Merson D, Nadtochiy M, Patlan V et al. Materials Science and Engineering A[J], 1997, 234: 587 [Baidu Scholar]
Hora P, Machová A, Červ J et al. Kovove Materialy[J], 2019, 57(2): 75 [Baidu Scholar]
Anderson P M, Hirth J P, Lothe J. Theory of Dislocations[M]. New York: Cambridge University Press, 2017 [Baidu Scholar]
Vinogradov A, Vasilev E, Linderov M et al. Materials Science and Engineering A[J], 2016, 676: 351 [Baidu Scholar]
Zhu Y T, Liao X Z, Wu X L. Progress in Materials Science[J], 2012, 57(1): 1 [Baidu Scholar]
Müller A, Segel C, Linderov M et al. Metallurgical and Materials Transactions A[J], 2015, 47(1): 59 [Baidu Scholar]
Nikonov A, Zharmukhambetova A. AIP Conference Proceedings[J], 2018, 2051: 20 215 [Baidu Scholar]
Saurav G. Journal of Physics D, Applied Physics[J], 2014, 47(24): 243 001 [Baidu Scholar]
Xiao G B, To S, Zhang G Q. Computational Materials Science[J], 2015, 98: 178 [Baidu Scholar]
Meng B B, Zhang F H, Li Z P. Materials Science in Semiconductor Processing[J], 2015, 31: 160 [Baidu Scholar]
Meng B B, Yuan D D, Xu S L. Nanoscale Research Letters[J], 2019, 14(1): 1 [Baidu Scholar]
Li Ruixiang, Zhou Wei, Ran Guang et al. Rare Metal Materials and Engineering[J], 2018, 47(1): 378 (in Chinese) [Baidu Scholar]
Xiao G B, To S, Zhang G Q. International Journal of Nanomanufacturing[J], 2015, 11(1-2): 64 [Baidu Scholar]
Noreyan A, Amar J G, Marinescu I. Materials Science and Engineering B[J], 2005, 117(3): 235 [Baidu Scholar]
Noreyan A, Amar J G. Wear[J], 2008, 265(7-8): 956 [Baidu Scholar]
Yan J, Zhang Z Y, Kuriyagawa T. International Journal of Machine Tools and Manufacture[J], 2009, 49(5): 366 [Baidu Scholar]
Geng Ruiwen, Yang Xiaojing, Xie Qiming et al. Rare Metal Materials and Engineering[J], 2019, 48(8): 2544 (in Chinese) [Baidu Scholar]
Lee S H. International Journal of Machine Tools and Manufacture[J], 2012, 61: 71 [Baidu Scholar]
Osipiyan Y A, Smirnova I S. Phys Status Solidi B[J], 1968, 30(1): 19 [Baidu Scholar]
Nguyen T D, Plimpton S J. Computational Materials Science[J], 2015, 100: 173 [Baidu Scholar]
Zhou M. Proceedings of the Royal Society of London. Series A: Mathematical Physical and Engineering Sciences[J], 2003, 459(2037): 2347 [Baidu Scholar]
Egami T. Progress in Materials Science[J], 2011, 56(6): 637 [Baidu Scholar]
Rycroft H C. Chaos[J], 2009, 19(4): 41 111 [Baidu Scholar]
Vashishta P, Kalia R, Nakano A et al. Journal of Applied Physics[J], 2007, 101(10): 103 515 [Baidu Scholar]
Jeng Y R, Tsai P C, Fang T H. Tribology Letters[J], 2005, 18(3): 315 [Baidu Scholar]
Tersoff J. Phys Rev B[J], 1988, 37(12): 6991 [Baidu Scholar]
Guo W Z, Peng Z, Xuan C Jet al. Phys Rev B[J], 2015, 64(19): 198 014 [Baidu Scholar]
Stukowski A. Modelling Simul Mater Sci Eng[J], 2010, 18(1): 15 012 [Baidu Scholar]
Stukowski A, Bulatov V V, Arsenlis A. Modelling & Simulation in Materials Science & Engineering[J], 2012, 20(8): 85 007 [Baidu Scholar]
Wolfe J P. Imaging Phonons: Acoustic Wave Propagation in Solids[M]. New York: Cambridge Press, 2000 [Baidu Scholar]
Vinogradov A, Yasnikov I S, Estrin Y. Journal of Applied Physics[J], 2014, 115: 233 506 [Baidu Scholar]