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Dependence of short and intermediate-range order on preparation in experimental and modeled pure a-Si
Variability in the short-intermediate range order of pure amorphous Si synthesized by different experimental and computational techniques is probed by measuring mass density, atomic coordination, bond-angle deviation, and dihedral angle deviation. It is found that there is significant variability in...
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| Published in: | Journal of non-crystalline solids 2016-04, Vol.438 (C), p.26-36 |
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| Main Authors: | , , , , , , , , , |
| Format: | Article |
| Language: | English |
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| cited_by | cdi_FETCH-LOGICAL-c428t-7854f3a721f0ef769623951055d225a6476550947f90924903a9b90ffb4f67023 |
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| cites | cdi_FETCH-LOGICAL-c428t-7854f3a721f0ef769623951055d225a6476550947f90924903a9b90ffb4f67023 |
| container_end_page | 36 |
| container_issue | C |
| container_start_page | 26 |
| container_title | Journal of non-crystalline solids |
| container_volume | 438 |
| creator | Holmström, E. Haberl, B. Pakarinen, O.H. Nordlund, K. Djurabekova, F. Arenal, R. Williams, J.S. Bradby, J.E. Petersen, T.C. Liu, A.C.Y. |
| description | Variability in the short-intermediate range order of pure amorphous Si synthesized by different experimental and computational techniques is probed by measuring mass density, atomic coordination, bond-angle deviation, and dihedral angle deviation. It is found that there is significant variability in order parameters at these length scales in this archetypal covalently bonded, monoatomic system. This diversity strongly reflects preparation method and thermal history in both experimental and simulated systems. Where experiment and simulation do not quantitatively agree, this is partly due to inherent differences in analysis and time scales. Relaxed forms of amorphous Si quantitatively match continuous random networks generated by a hybrid method of bond-switching Monte Carlo and molecular dynamics simulation. Qualitative trends were identified in other experimental and computed forms of a-Si. Ion-implanted a-Si′s are less ordered than the relaxed forms. Preparation methods which narrowly avoid crystallization such as experimental pressure-induced amorphization or simulated melt-quenching result in the most disordered structures. As no unique form of amorphous Si exists, there can be no single model for the material.
•The short-to-intermediate range order in amorphous Si is highly dependent on preparation method.•Choice of preparation method can be used for engineering amorphous Si for desirable properties.•No unique structure exists for pure, voidless amorphous Si. |
| doi_str_mv | 10.1016/j.jnoncrysol.2016.02.008 |
| format | article |
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•The short-to-intermediate range order in amorphous Si is highly dependent on preparation method.•Choice of preparation method can be used for engineering amorphous Si for desirable properties.•No unique structure exists for pure, voidless amorphous Si.</description><subject>Amorphous Si</subject><subject>Amorphous silicon</subject><subject>Bonding</subject><subject>Computation</subject><subject>Computer simulation</subject><subject>Deviation</subject><subject>Dynamical systems</subject><subject>Indentation</subject><subject>Irradiation</subject><subject>MATERIALS SCIENCE</subject><subject>MATHEMATICS AND COMPUTING</subject><subject>Molecular dynamics</subject><subject>Molecular structure</subject><subject>Monte Carlo methods</subject><subject>Preparation history</subject><issn>0022-3093</issn><issn>1873-4812</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2016</creationdate><recordtype>article</recordtype><recordid>eNqFkMFuFDEMhiNUJLaFd4h66mUGJ5OZSY6ltIBUiQNwjtLEoVnNJkOSRe3bk-kiccQXW_b_W_ZHCGXQM2DT-32_jyna_FzS0vPW6YH3APIV2TE5D52QjJ-RHQDn3QBqeEPOS9lDi3mQO4IfccXoMFqkydPymHKlJjoaYsV8QBdMxS6b-LPNs8NMU6RrxtVkU0OrQ6T4tGIOB4zVLC_eQ3K4oKPrMSM13bfwlrz2Zin47m--ID_ubr_ffO7uv376cnN931nBZe1mOQo_mJkzD-jnSU18UCODcXScj2YS8zSOoMTsFSguFAxGPSjw_kH4aQY-XJDL095UatDFhor20aYY0VbNuGBigia6OonWnH4dsVR9CMXispiI6Vg0kyBhkmxkTSpPUptTKRm9XtujJj9rBnrDr_f6H3694dfAdcPfrB9OVmz__g6Yt3M2zC7k7RqXwv-X_AHUCZKo</recordid><startdate>20160415</startdate><enddate>20160415</enddate><creator>Holmström, E.</creator><creator>Haberl, B.</creator><creator>Pakarinen, O.H.</creator><creator>Nordlund, K.</creator><creator>Djurabekova, F.</creator><creator>Arenal, R.</creator><creator>Williams, J.S.</creator><creator>Bradby, J.E.</creator><creator>Petersen, T.C.</creator><creator>Liu, A.C.Y.</creator><general>Elsevier B.V</general><general>Elsevier</general><scope>AAYXX</scope><scope>CITATION</scope><scope>7QQ</scope><scope>7SR</scope><scope>7U5</scope><scope>8BQ</scope><scope>8FD</scope><scope>JG9</scope><scope>L7M</scope><scope>OIOZB</scope><scope>OTOTI</scope></search><sort><creationdate>20160415</creationdate><title>Dependence of short and intermediate-range order on preparation in experimental and modeled pure a-Si</title><author>Holmström, E. ; Haberl, B. ; Pakarinen, O.H. ; Nordlund, K. ; Djurabekova, F. ; Arenal, R. ; Williams, J.S. ; Bradby, J.E. ; Petersen, T.C. ; Liu, A.C.Y.</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c428t-7854f3a721f0ef769623951055d225a6476550947f90924903a9b90ffb4f67023</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2016</creationdate><topic>Amorphous Si</topic><topic>Amorphous silicon</topic><topic>Bonding</topic><topic>Computation</topic><topic>Computer simulation</topic><topic>Deviation</topic><topic>Dynamical systems</topic><topic>Indentation</topic><topic>Irradiation</topic><topic>MATERIALS SCIENCE</topic><topic>MATHEMATICS AND COMPUTING</topic><topic>Molecular dynamics</topic><topic>Molecular structure</topic><topic>Monte Carlo methods</topic><topic>Preparation history</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Holmström, E.</creatorcontrib><creatorcontrib>Haberl, B.</creatorcontrib><creatorcontrib>Pakarinen, O.H.</creatorcontrib><creatorcontrib>Nordlund, K.</creatorcontrib><creatorcontrib>Djurabekova, F.</creatorcontrib><creatorcontrib>Arenal, R.</creatorcontrib><creatorcontrib>Williams, J.S.</creatorcontrib><creatorcontrib>Bradby, J.E.</creatorcontrib><creatorcontrib>Petersen, T.C.</creatorcontrib><creatorcontrib>Liu, A.C.Y.</creatorcontrib><creatorcontrib>Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)</creatorcontrib><collection>CrossRef</collection><collection>Ceramic Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>Materials Research Database</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>OSTI.GOV - Hybrid</collection><collection>OSTI.GOV</collection><jtitle>Journal of non-crystalline solids</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Holmström, E.</au><au>Haberl, B.</au><au>Pakarinen, O.H.</au><au>Nordlund, K.</au><au>Djurabekova, F.</au><au>Arenal, R.</au><au>Williams, J.S.</au><au>Bradby, J.E.</au><au>Petersen, T.C.</au><au>Liu, A.C.Y.</au><aucorp>Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Dependence of short and intermediate-range order on preparation in experimental and modeled pure a-Si</atitle><jtitle>Journal of non-crystalline solids</jtitle><date>2016-04-15</date><risdate>2016</risdate><volume>438</volume><issue>C</issue><spage>26</spage><epage>36</epage><pages>26-36</pages><issn>0022-3093</issn><eissn>1873-4812</eissn><notes>ObjectType-Article-1</notes><notes>SourceType-Scholarly Journals-1</notes><notes>ObjectType-Feature-2</notes><notes>content type line 23</notes><notes>USDOE Office of Science (SC), Basic Energy Sciences (BES)</notes><notes>AC05-00OR22725</notes><abstract>Variability in the short-intermediate range order of pure amorphous Si synthesized by different experimental and computational techniques is probed by measuring mass density, atomic coordination, bond-angle deviation, and dihedral angle deviation. It is found that there is significant variability in order parameters at these length scales in this archetypal covalently bonded, monoatomic system. This diversity strongly reflects preparation method and thermal history in both experimental and simulated systems. Where experiment and simulation do not quantitatively agree, this is partly due to inherent differences in analysis and time scales. Relaxed forms of amorphous Si quantitatively match continuous random networks generated by a hybrid method of bond-switching Monte Carlo and molecular dynamics simulation. Qualitative trends were identified in other experimental and computed forms of a-Si. Ion-implanted a-Si′s are less ordered than the relaxed forms. Preparation methods which narrowly avoid crystallization such as experimental pressure-induced amorphization or simulated melt-quenching result in the most disordered structures. As no unique form of amorphous Si exists, there can be no single model for the material.
•The short-to-intermediate range order in amorphous Si is highly dependent on preparation method.•Choice of preparation method can be used for engineering amorphous Si for desirable properties.•No unique structure exists for pure, voidless amorphous Si.</abstract><cop>United States</cop><pub>Elsevier B.V</pub><doi>10.1016/j.jnoncrysol.2016.02.008</doi><tpages>11</tpages><oa>free_for_read</oa></addata></record> |
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| ispartof | Journal of non-crystalline solids, 2016-04, Vol.438 (C), p.26-36 |
| issn | 0022-3093 1873-4812 |
| language | eng |
| recordid | cdi_osti_scitechconnect_1241460 |
| source | ScienceDirect Freedom Collection 2022-2024 |
| subjects | Amorphous Si Amorphous silicon Bonding Computation Computer simulation Deviation Dynamical systems Indentation Irradiation MATERIALS SCIENCE MATHEMATICS AND COMPUTING Molecular dynamics Molecular structure Monte Carlo methods Preparation history |
| title | Dependence of short and intermediate-range order on preparation in experimental and modeled pure a-Si |
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