Atomistic wear mechanisms in diamond: effects of surface orientation, stress, and interaction with adsorbed molecules
Despite its unrivaled hardness, diamond can be severely worn during the interaction with others, even softer materials. In this work, we calculate from first-principles the energy and forces necessary to induce the atomistic wear of diamond and compare them for different surface orientations and pas...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
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2024
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| Online Access: | https://hdl.handle.net/10356/173453 |
| _version_ | 1826127908938186752 |
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| author | Ta, Huong Thi Thuy Tran, Nam Van Righi, Maria Clelia |
| author2 | School of Materials Science and Engineering |
| author_facet | School of Materials Science and Engineering Ta, Huong Thi Thuy Tran, Nam Van Righi, Maria Clelia |
| author_sort | Ta, Huong Thi Thuy |
| collection | NTU |
| description | Despite its unrivaled hardness, diamond can be severely worn during the interaction with others, even softer materials. In this work, we calculate from first-principles the energy and forces necessary to induce the atomistic wear of diamond and compare them for different surface orientations and passivation by oxygen, hydrogen, and water fragments. The primary mechanism of wear is identified as the detachment of the carbon chains. This is particularly true for oxidized diamond and diamonds interacting with silica. A very interesting result concerns the role of stress, which reveals that compressive stresses can highly favor wear, making it even energetically favorable. |
| first_indexed | 2024-10-01T07:16:15Z |
| format | Journal Article |
| id | ntu-10356/173453 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T07:16:15Z |
| publishDate | 2024 |
| record_format | dspace |
| spelling | ntu-10356/1734532024-02-09T15:43:19Z Atomistic wear mechanisms in diamond: effects of surface orientation, stress, and interaction with adsorbed molecules Ta, Huong Thi Thuy Tran, Nam Van Righi, Maria Clelia School of Materials Science and Engineering Engineering Adsorbed Molecules Atomistics Despite its unrivaled hardness, diamond can be severely worn during the interaction with others, even softer materials. In this work, we calculate from first-principles the energy and forces necessary to induce the atomistic wear of diamond and compare them for different surface orientations and passivation by oxygen, hydrogen, and water fragments. The primary mechanism of wear is identified as the detachment of the carbon chains. This is particularly true for oxidized diamond and diamonds interacting with silica. A very interesting result concerns the role of stress, which reveals that compressive stresses can highly favor wear, making it even energetically favorable. Published version These results are part of the “Advancing Solid Interface and Lubricants by First-Principles Material Design (SLIDE)” project that has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 research and innovation program (Grant Agreement No. 865633). 2024-02-05T05:28:06Z 2024-02-05T05:28:06Z 2023 Journal Article Ta, H. T. T., Tran, N. V. & Righi, M. C. (2023). Atomistic wear mechanisms in diamond: effects of surface orientation, stress, and interaction with adsorbed molecules. Langmuir, 39(40), 14396-14403. https://dx.doi.org/10.1021/acs.langmuir.3c01800 0743-7463 https://hdl.handle.net/10356/173453 10.1021/acs.langmuir.3c01800 37755138 2-s2.0-85174962866 40 39 14396 14403 en Langmuir © 2023 The Authors. Published by American Chemical Society. This publication is licensed under CC-BY 4.0. application/pdf |
| spellingShingle | Engineering Adsorbed Molecules Atomistics Ta, Huong Thi Thuy Tran, Nam Van Righi, Maria Clelia Atomistic wear mechanisms in diamond: effects of surface orientation, stress, and interaction with adsorbed molecules |
| title | Atomistic wear mechanisms in diamond: effects of surface orientation, stress, and interaction with adsorbed molecules |
| title_full | Atomistic wear mechanisms in diamond: effects of surface orientation, stress, and interaction with adsorbed molecules |
| title_fullStr | Atomistic wear mechanisms in diamond: effects of surface orientation, stress, and interaction with adsorbed molecules |
| title_full_unstemmed | Atomistic wear mechanisms in diamond: effects of surface orientation, stress, and interaction with adsorbed molecules |
| title_short | Atomistic wear mechanisms in diamond: effects of surface orientation, stress, and interaction with adsorbed molecules |
| title_sort | atomistic wear mechanisms in diamond effects of surface orientation stress and interaction with adsorbed molecules |
| topic | Engineering Adsorbed Molecules Atomistics |
| url | https://hdl.handle.net/10356/173453 |
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