First-principles atomic level stresses: application to a metallic glass under shear
Unlike crystalline alloys, metallic glasses (MGs) do not possess distinctive defects but exhibit a highly heterogeneous response to shear deformation. The difficulties in describing such non-uniform behaviour hamper the prediction of the mechanical properties of MGs. Using the first-principles ather...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2023-01-01
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| Series: | Materials Research Express |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2053-1591/acf2da |
| _version_ | 1797692333016219648 |
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| author | Ivan Lobzenko Tomohito Tsuru Yoshinori Shiihara Takuya Iwashita |
| author_facet | Ivan Lobzenko Tomohito Tsuru Yoshinori Shiihara Takuya Iwashita |
| author_sort | Ivan Lobzenko |
| collection | DOAJ |
| description | Unlike crystalline alloys, metallic glasses (MGs) do not possess distinctive defects but exhibit a highly heterogeneous response to shear deformation. The difficulties in describing such non-uniform behaviour hamper the prediction of the mechanical properties of MGs. Using the first-principles athermal quasi-static shear simulation on a CuZr glass, we investigate the mechanical responses of various atomic-level parameters, such as the first-principles atomic stresses and electronic properties (an atomic charge, chemical bonds, etc), and their correlations. We find that the atomic von Mises stress is correlated with a ${D}_{\min }^{2}$ parameter, which is commonly employed and also serves as a unique measure of the degree of non-uniform responses. We also show little correlation between the mechanical and electronic properties during the relaxation process, while we perceive a high correlation between the change in chemical and topological bonds. We discuss the physical insights behind these correlations. |
| first_indexed | 2024-03-12T02:26:08Z |
| format | Article |
| id | doaj.art-8ea8c3fade094ccbb63cd4443ad0c8a1 |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T02:26:08Z |
| publishDate | 2023-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-8ea8c3fade094ccbb63cd4443ad0c8a12023-09-05T12:23:10ZengIOP PublishingMaterials Research Express2053-15912023-01-0110808520110.1088/2053-1591/acf2daFirst-principles atomic level stresses: application to a metallic glass under shearIvan Lobzenko0https://orcid.org/0000-0002-6038-8436Tomohito Tsuru1https://orcid.org/0000-0002-2160-0588Yoshinori Shiihara2https://orcid.org/0000-0001-7972-9133Takuya Iwashita3https://orcid.org/0000-0002-0757-7932Nuclear Science and Engineering Center, Japan Atomic Energy Agency , 2-4 Shirakata, Tokai-mura, Ibaraki, 319-1195, JapanNuclear Science and Engineering Center, Japan Atomic Energy Agency , 2-4 Shirakata, Tokai-mura, Ibaraki, 319-1195, JapanToyota Technological Institute , 2-1 Hisakata, Tempaku, Nagoya city, Aichi, 468-0034, JapanDepartment of Science and Engineering, Oita University , 700 Dannoharu, Oita city, Oita, 870-1192, JapanUnlike crystalline alloys, metallic glasses (MGs) do not possess distinctive defects but exhibit a highly heterogeneous response to shear deformation. The difficulties in describing such non-uniform behaviour hamper the prediction of the mechanical properties of MGs. Using the first-principles athermal quasi-static shear simulation on a CuZr glass, we investigate the mechanical responses of various atomic-level parameters, such as the first-principles atomic stresses and electronic properties (an atomic charge, chemical bonds, etc), and their correlations. We find that the atomic von Mises stress is correlated with a ${D}_{\min }^{2}$ parameter, which is commonly employed and also serves as a unique measure of the degree of non-uniform responses. We also show little correlation between the mechanical and electronic properties during the relaxation process, while we perceive a high correlation between the change in chemical and topological bonds. We discuss the physical insights behind these correlations.https://doi.org/10.1088/2053-1591/acf2dametallic glassatomic stressfirst-principles calculationsbader chemical bondsathermal quasi-static shearVon Mises stress |
| spellingShingle | Ivan Lobzenko Tomohito Tsuru Yoshinori Shiihara Takuya Iwashita First-principles atomic level stresses: application to a metallic glass under shear Materials Research Express metallic glass atomic stress first-principles calculations bader chemical bonds athermal quasi-static shear Von Mises stress |
| title | First-principles atomic level stresses: application to a metallic glass under shear |
| title_full | First-principles atomic level stresses: application to a metallic glass under shear |
| title_fullStr | First-principles atomic level stresses: application to a metallic glass under shear |
| title_full_unstemmed | First-principles atomic level stresses: application to a metallic glass under shear |
| title_short | First-principles atomic level stresses: application to a metallic glass under shear |
| title_sort | first principles atomic level stresses application to a metallic glass under shear |
| topic | metallic glass atomic stress first-principles calculations bader chemical bonds athermal quasi-static shear Von Mises stress |
| url | https://doi.org/10.1088/2053-1591/acf2da |
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