Atomic Mechanisms of Crystallization in Nano-Sized Metallic Glasses
Understanding crystallization mechanisms in nano-sized metallic glasses (MGs) is important to the manufacturing and application of these new nanomaterials that possess a unique combination of structural and functional properties. Due to the two-dimensional projections and limited spatial and/or temp...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-12-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/1/32 |
| _version_ | 1797444088219303936 |
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| author | Donghua Xu Zhengming Wang Lei Chen Tittaya Thaiyanurak |
| author_facet | Donghua Xu Zhengming Wang Lei Chen Tittaya Thaiyanurak |
| author_sort | Donghua Xu |
| collection | DOAJ |
| description | Understanding crystallization mechanisms in nano-sized metallic glasses (MGs) is important to the manufacturing and application of these new nanomaterials that possess a unique combination of structural and functional properties. Due to the two-dimensional projections and limited spatial and/or temporal resolutions in experiments, significant questions (e.g., whether nucleation takes place on the free surface or in a near-surface layer) regarding this subject remain under debate. Here, we address these outstanding questions using molecular dynamics simulations of crystallization in MG nanorods together with atomistic visualization and data analysis. We show that nucleation in the nano-sized MGs predominantly takes place on the surface by converting the high-energy liquid surface to a lower-energy crystal surface (the most close-packed atomic plane). This is true for all the nanorods with different diameters studied. On the other hand, the apparent growth mode (inward/radial, lateral or longitudinal) and the resulting grain structure are more dependent on the nanorod diameter. For a relatively big diameter of the nanorod, the overall growth rate does not differ much among the three directions and the resulting grains are approximately semispherical. For small diameters, grains appear to grow more in longitudinal direction and some grains may form relatively long single-crystal segments along the length of the nanorod. The reasons for the difference are discussed. The study provides direct atomistic insights into the crystallization mechanisms in nano-sized MGs, which can facilitate the manufacturing and application of these new advanced materials. |
| first_indexed | 2024-03-09T13:06:32Z |
| format | Article |
| id | doaj.art-54eec792fa7145649dbd7a1eee333f82 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-09T13:06:32Z |
| publishDate | 2022-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-54eec792fa7145649dbd7a1eee333f822023-11-30T21:47:03ZengMDPI AGCrystals2073-43522022-12-011313210.3390/cryst13010032Atomic Mechanisms of Crystallization in Nano-Sized Metallic GlassesDonghua Xu0Zhengming Wang1Lei Chen2Tittaya Thaiyanurak3Materials Science Program, Oregon State University, Corvallis, OR 97331, USAMaterials Science Program, Oregon State University, Corvallis, OR 97331, USAMaterials Science Program, Oregon State University, Corvallis, OR 97331, USAMaterials Science Program, Oregon State University, Corvallis, OR 97331, USAUnderstanding crystallization mechanisms in nano-sized metallic glasses (MGs) is important to the manufacturing and application of these new nanomaterials that possess a unique combination of structural and functional properties. Due to the two-dimensional projections and limited spatial and/or temporal resolutions in experiments, significant questions (e.g., whether nucleation takes place on the free surface or in a near-surface layer) regarding this subject remain under debate. Here, we address these outstanding questions using molecular dynamics simulations of crystallization in MG nanorods together with atomistic visualization and data analysis. We show that nucleation in the nano-sized MGs predominantly takes place on the surface by converting the high-energy liquid surface to a lower-energy crystal surface (the most close-packed atomic plane). This is true for all the nanorods with different diameters studied. On the other hand, the apparent growth mode (inward/radial, lateral or longitudinal) and the resulting grain structure are more dependent on the nanorod diameter. For a relatively big diameter of the nanorod, the overall growth rate does not differ much among the three directions and the resulting grains are approximately semispherical. For small diameters, grains appear to grow more in longitudinal direction and some grains may form relatively long single-crystal segments along the length of the nanorod. The reasons for the difference are discussed. The study provides direct atomistic insights into the crystallization mechanisms in nano-sized MGs, which can facilitate the manufacturing and application of these new advanced materials.https://www.mdpi.com/2073-4352/13/1/32metallic glasscrystallizationnucleation and growthsurface effectsnanomaterials |
| spellingShingle | Donghua Xu Zhengming Wang Lei Chen Tittaya Thaiyanurak Atomic Mechanisms of Crystallization in Nano-Sized Metallic Glasses Crystals metallic glass crystallization nucleation and growth surface effects nanomaterials |
| title | Atomic Mechanisms of Crystallization in Nano-Sized Metallic Glasses |
| title_full | Atomic Mechanisms of Crystallization in Nano-Sized Metallic Glasses |
| title_fullStr | Atomic Mechanisms of Crystallization in Nano-Sized Metallic Glasses |
| title_full_unstemmed | Atomic Mechanisms of Crystallization in Nano-Sized Metallic Glasses |
| title_short | Atomic Mechanisms of Crystallization in Nano-Sized Metallic Glasses |
| title_sort | atomic mechanisms of crystallization in nano sized metallic glasses |
| topic | metallic glass crystallization nucleation and growth surface effects nanomaterials |
| url | https://www.mdpi.com/2073-4352/13/1/32 |
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