Two descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystal
ABSTRACTA bulk crystal can be cleaved with various terminations, and finding stable terminations, which may have high Miller indices, is a non-trivial task. We propose two independent and complementary descriptors, based on the atom positions of the crystal only, for surface energies of various term...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2023-12-01
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| Series: | Science and Technology of Advanced Materials: Methods |
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| Online Access: | https://www.tandfonline.com/doi/10.1080/27660400.2023.2278323 |
| _version_ | 1797627511633346560 |
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| author | Yoyo Hinuma Shunsaku Yasumura Takashi Toyao Takashi Kamachi Ken-ichi Shimizu |
| author_facet | Yoyo Hinuma Shunsaku Yasumura Takashi Toyao Takashi Kamachi Ken-ichi Shimizu |
| author_sort | Yoyo Hinuma |
| collection | DOAJ |
| description | ABSTRACTA bulk crystal can be cleaved with various terminations, and finding stable terminations, which may have high Miller indices, is a non-trivial task. We propose two independent and complementary descriptors, based on the atom positions of the crystal only, for surface energies of various terminations in a crystal. One is the ‘atom proximity function of a plane’, p, where the Gaussian of the distance from a plane is summed up for atoms near the surface and then normalized. The other is the ‘surface roughness index’, v, which is based on the density of surface atoms and the bonding environment, namely the solid angle of ‘open space’ around an atom. These descriptors contain parameters, but using predetermined suggested values make these descriptors effectively parameter-free. The validity of the descriptors is demonstrated on sc, fcc, and bcc crystals and oxides Li2O, Na2O, K2O, MgO, CaO, β-Ga2O3, θ-Al2O3, rutile structure TiO2, SnO2, and GeO2, anatase structure TiO2, β-Ga2O3, θ-Al2O3, and monoclinic ZrO2. Very stable terminations typically have both small p and large v compared to others. |
| first_indexed | 2024-03-11T10:25:20Z |
| format | Article |
| id | doaj.art-0beae93106b94abc9f928be69a71c187 |
| institution | Directory Open Access Journal |
| issn | 2766-0400 |
| language | English |
| last_indexed | 2024-03-11T10:25:20Z |
| publishDate | 2023-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Science and Technology of Advanced Materials: Methods |
| spelling | doaj.art-0beae93106b94abc9f928be69a71c1872023-11-15T13:53:23ZengTaylor & Francis GroupScience and Technology of Advanced Materials: Methods2766-04002023-12-013110.1080/27660400.2023.2278323Two descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystalYoyo Hinuma0Shunsaku Yasumura1Takashi Toyao2Takashi Kamachi3Ken-ichi Shimizu4Department of Energy and Environment, National Institute of Advanced Industrial Science and Technology (AIST), Ikeda, JapanInstitute for Catalysis, Hokkaido University, Sapporo, JapanInstitute for Catalysis, Hokkaido University, Sapporo, JapanDepartment of Life, Environment and Applied Chemistry, Fukuoka Institute of Technology, Fukuoka, JapanInstitute for Catalysis, Hokkaido University, Sapporo, JapanABSTRACTA bulk crystal can be cleaved with various terminations, and finding stable terminations, which may have high Miller indices, is a non-trivial task. We propose two independent and complementary descriptors, based on the atom positions of the crystal only, for surface energies of various terminations in a crystal. One is the ‘atom proximity function of a plane’, p, where the Gaussian of the distance from a plane is summed up for atoms near the surface and then normalized. The other is the ‘surface roughness index’, v, which is based on the density of surface atoms and the bonding environment, namely the solid angle of ‘open space’ around an atom. These descriptors contain parameters, but using predetermined suggested values make these descriptors effectively parameter-free. The validity of the descriptors is demonstrated on sc, fcc, and bcc crystals and oxides Li2O, Na2O, K2O, MgO, CaO, β-Ga2O3, θ-Al2O3, rutile structure TiO2, SnO2, and GeO2, anatase structure TiO2, β-Ga2O3, θ-Al2O3, and monoclinic ZrO2. Very stable terminations typically have both small p and large v compared to others.https://www.tandfonline.com/doi/10.1080/27660400.2023.2278323Descriptorsurface energyterminationatom proximity function of a planesurface roughness indexcrystal structure |
| spellingShingle | Yoyo Hinuma Shunsaku Yasumura Takashi Toyao Takashi Kamachi Ken-ichi Shimizu Two descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystal Science and Technology of Advanced Materials: Methods Descriptor surface energy termination atom proximity function of a plane surface roughness index crystal structure |
| title | Two descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystal |
| title_full | Two descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystal |
| title_fullStr | Two descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystal |
| title_full_unstemmed | Two descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystal |
| title_short | Two descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystal |
| title_sort | two descriptors avoiding explicit bond consideration on relative surface energies of various terminations in a crystal |
| topic | Descriptor surface energy termination atom proximity function of a plane surface roughness index crystal structure |
| url | https://www.tandfonline.com/doi/10.1080/27660400.2023.2278323 |
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