Investigation on mechanism of nano-machining of single-crystal silicon carbide on non-continuous surface with diamond abrasive
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摘要: 建立金刚石磨料纳米加工单晶碳化硅衬底的分子动力学模型，从矢量位移、切削力、晶体结构相变及缺陷等方面研究划痕对原子去除过程的影响以及划痕壁面的材料去除机理。结果表明：划痕区域原子的去除方法主要是剪切和挤压。划痕入口区壁面变形为弹性和塑性混合变形，划痕出口区壁面变形主要为塑性变形，增加纳米加工深度能够提高原子的去除量。衬底表面存在的划痕使纳米加工过程中的切向和法向切削力均降低，最大差值分别为300和600 nN，划痕区域原子的缺失是切向力下降的主要原因。磨粒的剪切挤压作用使碳化硅原子的晶体结构发生了非晶转化，产生了大量不具有完整晶格的原子，并且衬底表层的原子与临近的原子成键，形成稳定的结构。衬底温度受影响的区域主要集中在磨粒的下方，并向衬底的深处传递，在2、5和8 Å纳米加工深度下衬底温度之间的差值约为100 K。Abstract: The molecular dynamics model of nano-machining a single-crystal silicon carbide substrate with a diamond abrasive is established. The effect of scratch on the atomic removal process and the material removal mechanism of the scratch wall were studied, considering vector displacement, cutting force, crystal structure transformation, and defects. The results show that the main methods for removing atoms in the scratched area are cutting and extrusion. The wall deformation of the scratch inlet zone invloves elastic and plastic mixed deformation, while the wall deformation of the scratch outlet zone is mainly plastic deformation. Increasing machining depth improves the removal of atoms. The presence of scratches on the substrate surface reduces both tangential and normal cutting forces in the nano-machining process, with the maximum difference being about 300 nN and 600 nN, respectively. The absence of atoms in the scratch area is the main reason for the decrease in tangential forces. The crystal structure of silicon carbide atoms is transformed by the shear and extrusion of the abrasive, resulting in a large number of atoms without a complete lattice. Moreover, atoms on the substrate surface form a stable structure by bonding with neighboring atoms. The affected area of substrate temperature is mainly concentrated under the abrasive and transferred to the depth of the substrate, with a difference of about 100 K between the substrate temperature at 2 Å, 5 Å, and 8 Å nano-machining depths.
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图 1 金刚石磨粒纳米加工碳化硅非连续表面模型
Figure 1. The model of SiC discontinuous surface nano-machining with diamond abrasive particle
图 2 纳米加工碳化硅衬底过程中划痕的形变
Figure 2. The scratch deformation of SiC substrate in nano-machining process
图 3 不同纳米加工深度下各壁面的平均位移
Figure 3. The average displacement of each wall surface at different nano-machining depths
图 4 碳化硅衬底非连续表面原子的堆积
Figure 4. Accumulation of atoms on the non-continuous surface of SiC substrate
图 5 碳化硅衬底连续表面原子堆积
Figure 5. Accumulation of atoms on the continuous surface of SiC substrate
图 6 划痕1内壁面A和B的平均位移
Figure 6. The average displacement of inner wall A and B of scratch 1
图 7 纳米加工深度5 Å下连续表面和非连续表面的切削力
Figure 7. Cutting forces on continuous and non-continuous surfaces at a depth of 5 Å
图 8 不同纳米加工深度下非连续表面的切削力
Figure 8. Cutting forces on non-continuous surfaces at different nano-machining depths
图 9 碳化硅衬底表层原子杂化
Figure 9. Hybridization of atoms in the surface layer of SiC substrate
图 10 碳化硅衬底非晶化原子数量变化
Figure 10. Change in the number of amorphous atoms on SiC substrate
表 1 纳米加工过程中分子动力学模拟的条件
Table 1. The parameters of molecular dynamics simulation in nano-machining process
参数 值 磨粒半径/Å 20 磨粒的原子数 5 887 衬底的尺寸/Å3 200 × 100 × 80 衬底的原子数 145 264 纳米加工的深度/Å 2、5、10 纳米加工的距离/Å 200 时间步长/fs 1 初始温度/K 298 划痕尺寸/Å3 20 × 100 × 20 磨粒速度/（m•s-1） 100 
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