{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T15:09:38Z","timestamp":1785424178495,"version":"3.56.0"},"reference-count":37,"publisher":"MDPI AG","issue":"7","license":[{"start":{"date-parts":[[2026,7,22]],"date-time":"2026-07-22T00:00:00Z","timestamp":1784678400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["52405585,52575616"],"award-info":[{"award-number":["52405585,52575616"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"award":["52405585,52575616"],"award-info":[{"award-number":["52405585,52575616"]}],"id":[{"id":"https:\/\/ror.org\/01h0zpd94","id-type":"ROR","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100002858","name":"China Postdoctoral Science Foundation","doi-asserted-by":"publisher","award":["2025T181156"],"award-info":[{"award-number":["2025T181156"]}],"id":[{"id":"10.13039\/501100002858","id-type":"DOI","asserted-by":"publisher"}]},{"award":["2025T181156"],"award-info":[{"award-number":["2025T181156"]}],"id":[{"id":"https:\/\/ror.org\/0426zh255","id-type":"ROR","asserted-by":"publisher"}]},{"name":"Postdoctoral Fellowship Program of CPSF","award":["GZC20242223"],"award-info":[{"award-number":["GZC20242223"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Micromachines"],"abstract":"<jats:p>This study investigates the material removal mechanism and the evolution of subsurface damage (SSD) in single-crystal silicon during ultra-precision machining using molecular dynamics (MD) simulations. A three-dimensional MD model was established by employing Tersoff and Morse interaction potentials to evaluate the effects of different cutting strategies on cutting response, stress distribution, surface morphology, and defect evolution. The results show that the multi-pass cutting strategy effectively reduces the mean cutting force and suppresses severe stress concentration regions exceeding 7 GPa. This improvement is mainly attributed to the progressive release of residual stress and the more gradual removal of material during successive cutting passes. The formation of SSD is dominated by lattice distortion and amorphous phase transformation, both of which are closely associated with localized high von Mises stress beneath the machined surface. Further analyses of surface morphology and defect density indicate that a multi-pass strategy with a single-pass cutting depth below 1 nm provides a favorable balance between machining efficiency and surface integrity. These findings provide atomistic insights into damage suppression and process optimization for the ultra-precision machining of brittle semiconductor materials.<\/jats:p>","DOI":"10.3390\/mi17070872","type":"journal-article","created":{"date-parts":[[2026,7,23]],"date-time":"2026-07-23T01:01:28Z","timestamp":1784768488000},"page":"872","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["A Molecular Dynamics Study on Cutting-Strategy-Dependent Subsurface Damage in Single-Crystal Silicon During Ultra-Precision Machining"],"prefix":"10.3390","volume":"17","author":[{"given":"Bo","family":"Huang","sequence":"first","affiliation":[{"name":"Heilongjiang Provincial Meteorological Data Center, No. 71, Tietan Street, Harbin 150001, China"},{"name":"School of Instrumentation Science and Engineering, Harbin Institute of Technology, Harbin 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0977-6684","authenticated-orcid":false,"given":"Pengyue","family":"Zhao","sequence":"additional","affiliation":[{"name":"School of Instrumentation Science and Engineering, Harbin Institute of Technology, Harbin 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Liang","family":"Qiao","sequence":"additional","affiliation":[{"name":"Heilongjiang Provincial Meteorological Data Center, No. 71, Tietan Street, Harbin 150001, China"},{"name":"School of Instrumentation Science and Engineering, Harbin Institute of Technology, Harbin 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0001-2927-2101","authenticated-orcid":false,"given":"Ruihan","family":"Li","sequence":"additional","affiliation":[{"name":"School of Instrumentation Science and Engineering, Harbin Institute of Technology, Harbin 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0008-7833-5958","authenticated-orcid":false,"given":"Meng","family":"Li","sequence":"additional","affiliation":[{"name":"School of Instrumentation Science and Engineering, Harbin Institute of Technology, Harbin 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shuhan","family":"Peng","sequence":"additional","affiliation":[{"name":"Heilongjiang Provincial Meteorological Data Center, No. 71, Tietan Street, Harbin 150001, China"},{"name":"School of Instrumentation Science and Engineering, Harbin Institute of Technology, Harbin 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Huan","family":"Liu","sequence":"additional","affiliation":[{"name":"School of Instrumentation Science and Engineering, Harbin Institute of Technology, Harbin 150080, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,7,22]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"420","DOI":"10.1109\/PROC.1982.12331","article-title":"Silicon as a Mechanical Material","volume":"70","author":"Petersen","year":"1982","journal-title":"Proc. IEEE"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"1985","DOI":"10.1016\/S0020-7403(01)00024-8","article-title":"Towards a Deeper Understanding of Plastic Deformation in Mono-Crystalline Silicon","volume":"43","author":"Zhang","year":"2001","journal-title":"Int. J. Mech. Sci."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"1380","DOI":"10.1016\/S0043-1648(03)00076-0","article-title":"Some Observations on the Wear of Diamond Tools in Ultra-Precision Cutting of Single-Crystal Silicon","volume":"255","author":"Yan","year":"2003","journal-title":"Wear"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"101505","DOI":"10.1016\/j.mtcomm.2020.101505","article-title":"Surface Generation Mechanism of Monocrystalline Materials under Arbitrary Crystal Orientations in Nanoscale Cutting","volume":"25","author":"Liu","year":"2020","journal-title":"Mater. Today Commun."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"603","DOI":"10.1016\/j.cirp.2011.05.002","article-title":"Surface Integrity in Material Removal Processes: Recent Advances","volume":"60","author":"Jawahir","year":"2011","journal-title":"CIRP Ann."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"112916","DOI":"10.1016\/j.mtcomm.2025.112916","article-title":"Molecular Dynamics Simulation of Nano-Grinding on Single-Crystal Silicon: A Deep Learning-Based NSGA-II Optimization","volume":"46","author":"Xu","year":"2025","journal-title":"Mater. Today Commun."},{"key":"ref_7","doi-asserted-by":"crossref","first-page":"106531","DOI":"10.1016\/j.mssp.2022.106531","article-title":"Nano-Grinding Process of Single-Crystal Silicon Using Molecular Dynamics Simulation: Nano-Grinding Parameters Effect","volume":"143","author":"Zhao","year":"2022","journal-title":"Mater. Sci. Semicond. Process."},{"key":"ref_8","doi-asserted-by":"crossref","first-page":"149668","DOI":"10.1016\/j.apsusc.2021.149668","article-title":"Effects of Grinding Speeds on the Subsurface Damage of Single Crystal Silicon Based on Molecular Dynamics Simulations","volume":"554","author":"Li","year":"2021","journal-title":"Appl. Surf. Sci."},{"key":"ref_9","doi-asserted-by":"crossref","first-page":"2875","DOI":"10.1007\/s00170-017-1421-8","article-title":"Fabrication of Anti-Reflective Surfaces by 3-DOF Fast Tool Servo Diamond Turning","volume":"95","author":"Liu","year":"2018","journal-title":"Int. J. Adv. Manuf. Technol."},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"4715","DOI":"10.1007\/s00170-025-15108-7","article-title":"A Systematic Review of Precision Mechanical Machining Processes for Monocrystalline Silicon Based on Modeling and Simulation","volume":"136","author":"Wang","year":"2025","journal-title":"Int. J. Adv. Manuf. Technol."},{"key":"ref_11","doi-asserted-by":"crossref","unstructured":"Liu, C., Zhang, Y., and Liang, X. (2026). Editorial for Future Trends in Ultra-Precision Machining. Micromachines, 17.","DOI":"10.3390\/mi17040422"},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"174","DOI":"10.1016\/j.jmapro.2022.07.059","article-title":"Molecular Dynamics Analysis of the Influence of Ion Implantation Parameters on Ultra-Precision Machining of Silicon Carbide","volume":"82","author":"Wu","year":"2022","journal-title":"J. Manuf. Process."},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"106774","DOI":"10.1016\/j.ijrmhm.2024.106774","article-title":"Materials Removal Mechanism for Ultra-Precise Cutting of Single-Crystal Silicon with Natural Single-Crystal Diamond Tools by Experiment and Atomic Simulation","volume":"123","author":"Dai","year":"2024","journal-title":"Int. J. Refract. Met. Hard Mater."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"398","DOI":"10.1016\/j.jmapro.2021.07.055","article-title":"Molecular Dynamics Simulation of Ultra-Precision Machining 3C-SiC Assisted by Ion Implantation","volume":"69","author":"Dai","year":"2021","journal-title":"J. Manuf. Process."},{"key":"ref_15","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1016\/j.jmapro.2021.12.014","article-title":"Molecular Dynamics Study of Crystal Orientation Effect on Surface Generation Mechanism of Single-Crystal Silicon During the Nano-Grinding Process","volume":"74","author":"Zhao","year":"2022","journal-title":"J. Manuf. Process."},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"022001","DOI":"10.1088\/2631-7990\/acbb42","article-title":"Numerical Simulation of Materials-Oriented Ultra-Precision Diamond Cutting: Review and Outlook","volume":"5","author":"Zhao","year":"2023","journal-title":"Int. J. Extrem. Manuf."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"108388","DOI":"10.1016\/j.mssp.2024.108388","article-title":"Dislocation Slip Mechanism and Prediction Method During the Ultra-Precision Grinding Process of Monocrystalline Silicon","volume":"177","author":"Li","year":"2024","journal-title":"Mater. Sci. Semicond. Process."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"109576","DOI":"10.1016\/j.mtcomm.2024.109576","article-title":"Molecular Dynamics Simulation Analysis of Energy Deposition on the Evolution of Single Crystal Silicon Defect System","volume":"40","author":"Geng","year":"2024","journal-title":"Mater. Today Commun."},{"key":"ref_19","doi-asserted-by":"crossref","first-page":"504","DOI":"10.1016\/j.procir.2013.06.141","article-title":"Molecular Dynamics Modeling of Nanoscale Machining of Silicon","volume":"8","author":"Olufayo","year":"2013","journal-title":"Procedia CIRP"},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"245","DOI":"10.1016\/j.procir.2025.02.043","article-title":"A Study of Ultra-Precision Processing Mechanism of SiC Crystals by MD Simulation","volume":"133","author":"Ai","year":"2025","journal-title":"Procedia CIRP"},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"042116","DOI":"10.1063\/1.4763462","article-title":"A Study on Phase Transformation of Monocrystalline Silicon Due to Ultra-Precision Polishing by Molecular Dynamics Simulation","volume":"2","author":"Zhang","year":"2012","journal-title":"AIP Adv."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1007\/s11465-017-0412-7","article-title":"Advances in Molecular Dynamics Simulation of Ultra-Precision Machining of Hard and Brittle Materials","volume":"12","author":"Guo","year":"2017","journal-title":"Front. Mech. Eng."},{"key":"ref_23","first-page":"341","article-title":"Guideline for Ultra-Precision Machining of Silicon Carbide Based on Molecular Dynamics Analysis","volume":"Volume 2","author":"Tanaka","year":"2011","journal-title":"Proceedings of the 11th Euspen International Conference, Como, Italy, 23\u201326 May 2011"},{"key":"ref_24","doi-asserted-by":"crossref","unstructured":"Guo, W., Yu, Q., Wang, G., Fu, S., Liu, C., and Chen, X. (2024). Effect of Grain Size on Nanometric Cutting of Polycrystalline Silicon via Molecular Dynamics Simulation. Micromachines, 15.","DOI":"10.3390\/mi15060767"},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"5931","DOI":"10.1007\/s00170-025-16574-9","article-title":"A Review of Research Influencing the Surface Machinability of Brittle and Hard Materials in Ultra-Precision Machining","volume":"140","author":"Wu","year":"2025","journal-title":"Int. J. Adv. Manuf. Technol."},{"key":"ref_26","doi-asserted-by":"crossref","first-page":"715","DOI":"10.1007\/s12541-023-00776-w","article-title":"Studying Crack Generation Mechanism in Single-Crystal Sapphire During Ultra-Precision Machining by MD Simulation-Based Slip\/Fracture Activation Model","volume":"24","author":"Kwon","year":"2023","journal-title":"Int. J. Precis. Eng. Manuf."},{"key":"ref_27","doi-asserted-by":"crossref","first-page":"20","DOI":"10.1007\/s40436-016-0155-4","article-title":"Nano-Machining of Materials: Understanding the Process through Molecular Dynamics Simulation","volume":"5","author":"Cui","year":"2017","journal-title":"Adv. Manuf."},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"17034","DOI":"10.1016\/j.ceramint.2022.02.259","article-title":"Atomic Simulation of Textured Silicon Carbide Surface Ultra-Precision Polishing","volume":"48","author":"Meng","year":"2022","journal-title":"Ceram. Int."},{"key":"ref_29","doi-asserted-by":"crossref","unstructured":"Chu, J., Yang, Y., Zang, Y., Ke, J., Wang, Z., Chen, C., He, J., Xu, A., and She, Z. (2025). Investigation into Laser-Vibration-Assisted Cutting of Single-Crystal Silicon by Molecular Dynamics Simulation. Micromachines, 16.","DOI":"10.3390\/mi16121411"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"1311","DOI":"10.1080\/00268977700102571","article-title":"Algorithms for Macromolecular Dynamics and Constraint Dynamics","volume":"34","author":"Berendsen","year":"1977","journal-title":"Mol. Phys."},{"key":"ref_31","doi-asserted-by":"crossref","first-page":"3684","DOI":"10.1063\/1.448118","article-title":"Molecular Dynamics with Coupling to an External Bath","volume":"81","author":"Berendsen","year":"1984","journal-title":"J. Chem. Phys."},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"5566","DOI":"10.1103\/PhysRevB.39.5566","article-title":"Modeling Solid-State Chemistry: Interatomic Potentials for Multicomponent Systems","volume":"39","author":"Tersoff","year":"1989","journal-title":"Phys. Rev. B"},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"108171","DOI":"10.1016\/j.cpc.2021.108171","article-title":"LAMMPS\u2014A Flexible Simulation Tool for Particle-Based Materials Modeling at the Atomic, Meso, and Continuum Scales","volume":"271","author":"Thompson","year":"2022","journal-title":"Comput. Phys. Commun."},{"key":"ref_34","doi-asserted-by":"crossref","first-page":"4243","DOI":"10.1007\/s00170-025-15430-0","article-title":"Advances in the Processing of Ceramic Matrix Composites: A Review","volume":"137","author":"Zhang","year":"2025","journal-title":"Int. J. Adv. Manuf. Technol."},{"key":"ref_35","doi-asserted-by":"crossref","unstructured":"Li, M., Chang, D., Zhao, P., and Tan, J. (2025). Molecular Dynamics Study on the Effect of Surface Films on the Nanometric Grinding Mechanism of Single-Crystal Silicon. Micromachines, 16.","DOI":"10.3390\/mi16101141"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"7195","DOI":"10.1007\/s00170-022-09770-4","article-title":"Simulation of Abrasive Polishing Process of Single Crystal Silicon Based on Molecular Dynamics","volume":"121","author":"Meng","year":"2022","journal-title":"Int. J. Adv. Manuf. Technol."},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"472","DOI":"10.1016\/j.jmapro.2026.02.069","article-title":"Investigation of Subsurface Damage Mechanism in Monocrystalline Silicon Induced by Diamond Nanowire Cutting Based on Molecular Dynamics Simulation","volume":"165","author":"Li","year":"2026","journal-title":"J. Manuf. Process."}],"container-title":["Micromachines"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/www.mdpi.com\/2072-666X\/17\/7\/872\/pdf","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,24]],"date-time":"2026-07-24T04:26:08Z","timestamp":1784867168000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.mdpi.com\/2072-666X\/17\/7\/872"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,7,22]]},"references-count":37,"journal-issue":{"issue":"7","published-online":{"date-parts":[[2026,7]]}},"alternative-id":["mi17070872"],"URL":"https:\/\/doi.org\/10.3390\/mi17070872","relation":{},"ISSN":["2072-666X"],"issn-type":[{"value":"2072-666X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,7,22]]}}}