Molecular Dynamics Simulation of GaN Nano-grinding
Molecular Dynamics Simulation of GaN Nano-grinding
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DOI：
10.1109/eptc.2018.8654336
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发表时间：
2018-12
期刊：
影响因子：
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通讯作者：
Yixin Xu;F. Zhu;Miaocao Wang;Xiaojiang Liu;Sheng Liu
中科院分区：
文献类型：
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作者：
Yixin Xu;F. Zhu;Miaocao Wang;Xiaojiang Liu;Sheng Liu
利用Tersoff多体电位建立了纤锌矿晶体结构氮化镓纳米磨削过程的分子动力学模型。设置完整结构无缺陷GaN模型和含缺陷GaN模型进行比较。MD模型采用半球形金刚石磨粒作为磨削工具，磨削过程采用微规则系综（NVE）。此外，还分析了不同加载条件下（改变磨削速度、深度）氮化镓的磨削模拟结果，研究了内部晶体结构的变化和晶体缺陷的演变。结果表明：在磨矿过程中，氮化镓中的纤锌矿向闪锌矿转变；此外，随着磨削深度的增加，缺陷和磨削力也随之增加。磨削速度对磨削力无明显影响。当磨削距离达到15 nm时，磨削力随转速的增加略有减小。
The molecular dynamics model of wurtzite crystal structure GaN in nano-grinding was established using the Tersoff multi-body potential. The complete structure defect-free GaN model and the defect-containing GaN model were set for comparison. The MD model used hemispherical diamond abrasive grains as the grinding tool, and the micro-regular ensemble (NVE) was used in the grinding process. Additionally, the GaN grinding simulation results under different loading conditions (changing grinding speed, depth) were analyzed to study the changes of internal crystal structure and the evolution of crystal defects. The results show that there is a transition from wurtzite to zinc-blende in GaN during the grinding. Moreover, defects and grinding force increase as the depth of grinding increases. The grinding speed has no obvious influence on the grinding force. When the grinding distance reaches 15 nm, the grinding force decreases slightly with the increase of the speed.