Stacking-sequence-dependent plasticity and subsurface damage evolution in nanometric cutting of hexagonal SiC

IF 2.9 4区化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY

Journal of Molecular Modeling Pub Date : 2026-10-13 DOI:10.1007/s00894-026-07006-w

Binbin Meng

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引用次数: 0

Abstract

Context

Hexagonal SiC is a widely used third-generation semiconductor material that can be classified into several polytypes (2H, 4H, 6H and 8H) based on stacking sequence. Since crystal structure directly determines machinability, understanding the influence of stacking sequence is essential for optimising ultra-precision machining. In this study, abrasive scratching simulations were performed to systematically investigate the relationships among stacking structure, machinability and micro-slip behaviour. The results reveal that hexagonal SiC exhibits distinct fine slip behaviour, pronounced stacking-structure selectivity and local disorder characteristics, clarifying the differences in machinability across various polytypes.

Methods

All simulations were performed using LAMMPS with the ABOP many-body potential to describe Si–C interactions. The abrasive was modelled as a deformable body with a negative rake angle of -35.5°. The SiC workpiece had an off-axis angle of 4° relative to the basal plane, with the C-plane (000–1) as the machined surface and scratching along the [01–10] direction. Simulation results were visualised and analysed using OVITO.

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六方碳化硅纳米切削中堆积顺序相关的塑性和亚表面损伤演化。

背景：六角形SiC是一种应用广泛的第三代半导体材料，根据堆叠顺序可分为2H、4H、6H和8H几种多型。由于晶体结构直接决定可加工性，因此了解堆叠顺序的影响对于优化超精密加工至关重要。在这项研究中，进行了磨料刮擦模拟，以系统地研究堆积结构，可加工性和微滑移行为之间的关系。结果表明，六方SiC表现出明显的细滑移行为、明显的堆叠结构选择性和局部无序特征，阐明了不同多型之间可加工性的差异。方法：所有模拟都使用具有ABOP多体势的LAMMPS来描述Si-C相互作用。磨料被建模为一个负前倾角为-35.5°的可变形体。SiC工件相对基面离轴角为4°，以c面（000-1）为加工面，沿[01-10]方向进行刮擦。利用OVITO对仿真结果进行可视化分析。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Molecular Modeling 化学-化学综合

CiteScore

3.50

自引率

4.50%

发文量

362

审稿时长

2.9 months

期刊介绍： The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.