Article
Materials Science, Multidisciplinary
Xingchun Wei, Xiaowen Wang, Dingfeng Qu, Zongxiao Zhu, Weihua Chen, Wenbang Chen, Tianzuo Shi, Bin Peng
Summary: This study investigated the nanogrinding process for single-crystal nickel using molecular dynamics simulation. The results showed that different chip morphologies had significant effects on subsurface damage during the grinding process.
Article
Biochemistry & Molecular Biology
Jie Ren, Haibao Yue, Guoxing Liang, Ming Lv
Summary: This paper studies the influence of tool shape on the surface quality of monocrystalline nickel nanofabrication. By using molecular dynamics simulation and statistical analysis, the impact of different tool rake angles on the surface roughness is investigated. The study concludes that there is a critical clearance angle of 8-10 degrees in the research conditions.
Article
Chemistry, Physical
Xu Li, Ran Zhang, Shuo Li, Yalei Wang, Lei Cui, Yaxuan Yao, Lingling Ren, Xueshen Wang, Senlin Jin, Yi Zhang, Xingfu Tao
Summary: This study investigates strains, microstructures, and dislocations at crack tips on silicon. Anisotropic strain distributions and strain concentration zones were observed at crack tips on different crystal planes. The generation of dislocations was found to be the main cause of plastic deformation and strain concentration. The presence of strain concentration zones and material resistance inhibited further crack propagation.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Lei Zhang, Gabor Csanyi, Erik van der Giessen, Francesco Maresca
Summary: Predicting atomistic fracture mechanisms in bcc iron is crucial for understanding its semi-brittle nature. By using a Gaussian approximation potential, we developed a model that accurately predicts critical stress intensity factors for different crack systems. Simulations revealed the mechanism of fracture along the original crack plane for {100} and {110} crack planes.
NPJ COMPUTATIONAL MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Jie Ren, Ming Lv
Summary: This study investigated the effects of three factors, grinding speed, grinding depth, and crystal orientation, on the subsurface deformation depth in a monocrystalline nickel nanofabrication process. The results showed that crystal orientation had the greatest influence on the subsurface deformation depth, followed by grinding depth, while grinding speed had the weakest influence. Orthogonal tests were used to analyze the significance of the factors affecting the subsurface deformation depth, and the results were found to be more meaningful compared to single-factor studies. Moreover, exploring the nanogrinding mechanism can provide a theoretical basis for the development of nanomachining technology, which is vital for improving ultra-precision cutting technology.
Article
Materials Science, Ceramics
Xiaochang Tang, Laiquan Shen, Huaping Zhang, Wanghui Li, Weihua Wang
Summary: Metallic glasses have potential as engineering materials, but their limited ductility is a major challenge. This study investigates the formation of nano-corrugations (NCs) in brittle metallic glasses and proposes a stress-driven cavitation process as the underlying mechanism. The findings shed light on the understanding of dynamic fracture propagation in amorphous materials and have implications for predicting damage development.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Yongda Yan, Zihan Li, Jiqiang Wang, Yanquan Geng
Summary: This paper compares the material removal mechanisms of single-scratch and nanomilling processes on a copper surface using molecular dynamics simulations. By analyzing the groove morphology, atomic flow behavior, and the variation in scratching force, the material removal mechanism is revealed. The effects of tip trajectory and crystallographic orientation on atomic removal are also studied. The findings provide important insights for improving the ability of tip-based nanomachining.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Ashutosh Rajput, Surajit Kumar Paul
Summary: The study found that different crack tip orientations in single crystal copper lead to different dislocation activities and crack propagation modes, while the crack tip stress and strain distributions are uneven in polycrystalline copper, with stress concentration at grain boundaries resulting in the formation of dislocations.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Yinglong Zhang, Tianxiang Zhao, Xiaoquan Yu, Jiankang Huang
Summary: The formation of intermetallic compounds (IMC) at the Al/Fe interface is crucial for the mechanical property of steel-aluminum welded joint. The study investigates the effect of welding parameters on the interfacial IMC and simulates the diffusion process of Al and Fe atoms using molecular dynamics method (MD). The results show that the interfacial IMC are distributed in a laminar pattern, mainly composed of Fe2Al5, and the diffusion mechanisms involve vacancy and interstitial diffusion.
Article
Chemistry, Physical
Alexander S. Sinitsa, Yulia G. Polynskaya, Irina V. Lebedeva, Andrey A. Knizhnik, Andrey M. Popov
Summary: This study proposes and investigates the precise cutting of 2D materials, such as graphene, using a combination of a catalyst and an electron beam. Atomistic simulations show that the presence of a nickel catalyst and electron irradiation is crucial for graphene cutting, resulting in cuts with straight edges of about 1-1.5 nm wide. The atomistic mechanism of graphene cutting involves the ejection of two-coordinated atoms at the cut edges bonded to the nickel tip and three-coordinated atoms from the defective graphene structure near the tip.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Engineering, Mechanical
Simon Lubich, Carl Fischer, Simon Schilli, Thomas Seifert
Summary: In this paper, the effect of the polycrystalline microstructure on crack-tip opening displacement and crack closure is investigated. It is found that the crack opening stress and cyclic crack-tip opening displacement are significantly influenced by the local grain structure, and the differences in the cyclic crack opening displacement are attributed to the asymmetric plastic strain fields in the plastic wake behind the crack-tip of the microstructure-based model.
INTERNATIONAL JOURNAL OF FATIGUE
(2022)
Article
Materials Science, Ceramics
Liang Zhao, Junjie Zhang, Jianguo Zhang, Alexander Hartmaier
Summary: The study reveals the mechanisms governing machined surface formation of hard brittle monocrystalline 3C-SiC in ultrasonic elliptical vibration-assisted diamond cutting through molecular dynamics simulations. Different deformation modes and their correlations with surface integrity are shown.
CERAMICS INTERNATIONAL
(2021)
Article
Materials Science, Multidisciplinary
Yuzhen Sun, Haizhong Zheng, Yongxiang Geng, Guifa Li, Yixin Xiao
Summary: Compared to traditional laser shock peening, warm laser shock peening (WLSP) provides better residual stress and thermal stability. This study investigates the micro-mechanism of single-crystal nickel under WLSP using molecular dynamics (MD) simulations. The results show that specific slip systems are sequentially activated during WLSP, leading to dislocation tangles and sub-grain boundaries that transform single-crystalline Ni into polycrystalline Ni. Additionally, WLSP at 450 K promotes the formation of Hirth sessile dislocations and enhances the properties of monocrystalline Ni.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Gaobing Wei, Hongxian Xie, Guang-Hong Lu
Summary: Using molecular dynamics simulations, it was observed that both anti-twinning and twinning pathways occur simultaneously at the (01A1) [011] crack tip, while only twinning pathway appears at the (010) [101] crack tip. Analysis of the shear stress distribution in the crack models reveals that the specific twinning pathway is determined by the direction relationship between the antitwinning/twinning slip system and the butterfly-like shear stress fields. This study deepens our understanding of anti twin and extends the knowledge about the twin formation mechanisms at the crack tips of body-centered cubic metals.
PHILOSOPHICAL MAGAZINE
(2023)
Article
Materials Science, Ceramics
Xin Luo, Xingguang Zhang, Shaopeng Pan, Xiaofeng Niu, Junwei Qiao, Kaikai Song, Weimin Wang, Jingyu Qin
Summary: The study suggests that the dynamic properties of the central Al atoms in icosahedral clusters in the Al90Sm10 super-cooled liquid are mainly determined by multiple structural features of local structures.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
