On surface pre-melting of metallic nanoparticles: molecular dynamics study
Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature...
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| Autor*in: |
Samsonov, V. M. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2023 |
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| Schlagwörter: |
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| Anmerkung: |
© The Author(s), under exclusive licence to Springer Nature B.V. 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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| Übergeordnetes Werk: |
Enthalten in: Journal of nanoparticle research - Dordrecht [u.a.] : Springer Science + Business Media B.V, 1999, 25(2023), 6 vom: 13. Mai |
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| Übergeordnetes Werk: |
volume:25 ; year:2023 ; number:6 ; day:13 ; month:05 |
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| DOI / URN: |
10.1007/s11051-023-05743-0 |
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| 520 | |a Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature dependences for the potential (cohesive) term into the specific (per atom) internal energy and for the degree of crystallinity in the course of heating nanoparticles. We have found that the results obtained for nanoparticles of about 4 and 8 nm in size (containing 2093 and 20,113 atoms, respectively) demonstrate the continuous melting. Employing the dependence of the specific potential energy on the distance to the nanoparticle center of mass and the common neighbor analysis, we showed that the continuous melting occurs via the surface pre-melting mechanism. Then, we evaluated the self-diffusion coefficient in the surface disordered layers of Au and Ag nanoparticles and found that our results agree in order of magnitude ($ 10^{−9} $ $ m^{2} $/s) with the values of the self-diffusion coefficient for the bulk Au and Ag melts at the corresponding bulk melting temperatures. Finally, combining in our molecular dynamics experiments continuous heating Au nanoparticles with annealing them at some constant selected temperatures, we have shown that the liquid nucleation and growth mechanism should be most adequate to the melting behavior of metallic nanoparticles. | ||
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10.1007/s11051-023-05743-0 doi (DE-627)SPR05197603X (SPR)s11051-023-05743-0-e DE-627 ger DE-627 rakwb eng Samsonov, V. M. verfasserin aut On surface pre-melting of metallic nanoparticles: molecular dynamics study 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Nature B.V. 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature dependences for the potential (cohesive) term into the specific (per atom) internal energy and for the degree of crystallinity in the course of heating nanoparticles. We have found that the results obtained for nanoparticles of about 4 and 8 nm in size (containing 2093 and 20,113 atoms, respectively) demonstrate the continuous melting. Employing the dependence of the specific potential energy on the distance to the nanoparticle center of mass and the common neighbor analysis, we showed that the continuous melting occurs via the surface pre-melting mechanism. Then, we evaluated the self-diffusion coefficient in the surface disordered layers of Au and Ag nanoparticles and found that our results agree in order of magnitude ($ 10^{−9} $ $ m^{2} $/s) with the values of the self-diffusion coefficient for the bulk Au and Ag melts at the corresponding bulk melting temperatures. Finally, combining in our molecular dynamics experiments continuous heating Au nanoparticles with annealing them at some constant selected temperatures, we have shown that the liquid nucleation and growth mechanism should be most adequate to the melting behavior of metallic nanoparticles. Melting temperature (dpeaa)DE-He213 Surface pre-melting (dpeaa)DE-He213 Metallic nanoparticles (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 LAMMPS (dpeaa)DE-He213 Ovito (dpeaa)DE-He213 Liquid nucleation (dpeaa)DE-He213 Talyzin, I. V. aut Vasilyev, S. A. aut Puytov, V. V. aut Romanov, A. A. aut Enthalten in Journal of nanoparticle research Dordrecht [u.a.] : Springer Science + Business Media B.V, 1999 25(2023), 6 vom: 13. Mai (DE-627)320575667 (DE-600)2017013-0 1572-896X nnns volume:25 year:2023 number:6 day:13 month:05 https://dx.doi.org/10.1007/s11051-023-05743-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 25 2023 6 13 05 |
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10.1007/s11051-023-05743-0 doi (DE-627)SPR05197603X (SPR)s11051-023-05743-0-e DE-627 ger DE-627 rakwb eng Samsonov, V. M. verfasserin aut On surface pre-melting of metallic nanoparticles: molecular dynamics study 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Nature B.V. 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature dependences for the potential (cohesive) term into the specific (per atom) internal energy and for the degree of crystallinity in the course of heating nanoparticles. We have found that the results obtained for nanoparticles of about 4 and 8 nm in size (containing 2093 and 20,113 atoms, respectively) demonstrate the continuous melting. Employing the dependence of the specific potential energy on the distance to the nanoparticle center of mass and the common neighbor analysis, we showed that the continuous melting occurs via the surface pre-melting mechanism. Then, we evaluated the self-diffusion coefficient in the surface disordered layers of Au and Ag nanoparticles and found that our results agree in order of magnitude ($ 10^{−9} $ $ m^{2} $/s) with the values of the self-diffusion coefficient for the bulk Au and Ag melts at the corresponding bulk melting temperatures. Finally, combining in our molecular dynamics experiments continuous heating Au nanoparticles with annealing them at some constant selected temperatures, we have shown that the liquid nucleation and growth mechanism should be most adequate to the melting behavior of metallic nanoparticles. Melting temperature (dpeaa)DE-He213 Surface pre-melting (dpeaa)DE-He213 Metallic nanoparticles (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 LAMMPS (dpeaa)DE-He213 Ovito (dpeaa)DE-He213 Liquid nucleation (dpeaa)DE-He213 Talyzin, I. V. aut Vasilyev, S. A. aut Puytov, V. V. aut Romanov, A. A. aut Enthalten in Journal of nanoparticle research Dordrecht [u.a.] : Springer Science + Business Media B.V, 1999 25(2023), 6 vom: 13. Mai (DE-627)320575667 (DE-600)2017013-0 1572-896X nnns volume:25 year:2023 number:6 day:13 month:05 https://dx.doi.org/10.1007/s11051-023-05743-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 25 2023 6 13 05 |
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10.1007/s11051-023-05743-0 doi (DE-627)SPR05197603X (SPR)s11051-023-05743-0-e DE-627 ger DE-627 rakwb eng Samsonov, V. M. verfasserin aut On surface pre-melting of metallic nanoparticles: molecular dynamics study 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Nature B.V. 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature dependences for the potential (cohesive) term into the specific (per atom) internal energy and for the degree of crystallinity in the course of heating nanoparticles. We have found that the results obtained for nanoparticles of about 4 and 8 nm in size (containing 2093 and 20,113 atoms, respectively) demonstrate the continuous melting. Employing the dependence of the specific potential energy on the distance to the nanoparticle center of mass and the common neighbor analysis, we showed that the continuous melting occurs via the surface pre-melting mechanism. Then, we evaluated the self-diffusion coefficient in the surface disordered layers of Au and Ag nanoparticles and found that our results agree in order of magnitude ($ 10^{−9} $ $ m^{2} $/s) with the values of the self-diffusion coefficient for the bulk Au and Ag melts at the corresponding bulk melting temperatures. Finally, combining in our molecular dynamics experiments continuous heating Au nanoparticles with annealing them at some constant selected temperatures, we have shown that the liquid nucleation and growth mechanism should be most adequate to the melting behavior of metallic nanoparticles. Melting temperature (dpeaa)DE-He213 Surface pre-melting (dpeaa)DE-He213 Metallic nanoparticles (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 LAMMPS (dpeaa)DE-He213 Ovito (dpeaa)DE-He213 Liquid nucleation (dpeaa)DE-He213 Talyzin, I. V. aut Vasilyev, S. A. aut Puytov, V. V. aut Romanov, A. A. aut Enthalten in Journal of nanoparticle research Dordrecht [u.a.] : Springer Science + Business Media B.V, 1999 25(2023), 6 vom: 13. Mai (DE-627)320575667 (DE-600)2017013-0 1572-896X nnns volume:25 year:2023 number:6 day:13 month:05 https://dx.doi.org/10.1007/s11051-023-05743-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 25 2023 6 13 05 |
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10.1007/s11051-023-05743-0 doi (DE-627)SPR05197603X (SPR)s11051-023-05743-0-e DE-627 ger DE-627 rakwb eng Samsonov, V. M. verfasserin aut On surface pre-melting of metallic nanoparticles: molecular dynamics study 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Nature B.V. 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature dependences for the potential (cohesive) term into the specific (per atom) internal energy and for the degree of crystallinity in the course of heating nanoparticles. We have found that the results obtained for nanoparticles of about 4 and 8 nm in size (containing 2093 and 20,113 atoms, respectively) demonstrate the continuous melting. Employing the dependence of the specific potential energy on the distance to the nanoparticle center of mass and the common neighbor analysis, we showed that the continuous melting occurs via the surface pre-melting mechanism. Then, we evaluated the self-diffusion coefficient in the surface disordered layers of Au and Ag nanoparticles and found that our results agree in order of magnitude ($ 10^{−9} $ $ m^{2} $/s) with the values of the self-diffusion coefficient for the bulk Au and Ag melts at the corresponding bulk melting temperatures. Finally, combining in our molecular dynamics experiments continuous heating Au nanoparticles with annealing them at some constant selected temperatures, we have shown that the liquid nucleation and growth mechanism should be most adequate to the melting behavior of metallic nanoparticles. Melting temperature (dpeaa)DE-He213 Surface pre-melting (dpeaa)DE-He213 Metallic nanoparticles (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 LAMMPS (dpeaa)DE-He213 Ovito (dpeaa)DE-He213 Liquid nucleation (dpeaa)DE-He213 Talyzin, I. V. aut Vasilyev, S. A. aut Puytov, V. V. aut Romanov, A. A. aut Enthalten in Journal of nanoparticle research Dordrecht [u.a.] : Springer Science + Business Media B.V, 1999 25(2023), 6 vom: 13. Mai (DE-627)320575667 (DE-600)2017013-0 1572-896X nnns volume:25 year:2023 number:6 day:13 month:05 https://dx.doi.org/10.1007/s11051-023-05743-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 25 2023 6 13 05 |
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10.1007/s11051-023-05743-0 doi (DE-627)SPR05197603X (SPR)s11051-023-05743-0-e DE-627 ger DE-627 rakwb eng Samsonov, V. M. verfasserin aut On surface pre-melting of metallic nanoparticles: molecular dynamics study 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer Nature B.V. 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature dependences for the potential (cohesive) term into the specific (per atom) internal energy and for the degree of crystallinity in the course of heating nanoparticles. We have found that the results obtained for nanoparticles of about 4 and 8 nm in size (containing 2093 and 20,113 atoms, respectively) demonstrate the continuous melting. Employing the dependence of the specific potential energy on the distance to the nanoparticle center of mass and the common neighbor analysis, we showed that the continuous melting occurs via the surface pre-melting mechanism. Then, we evaluated the self-diffusion coefficient in the surface disordered layers of Au and Ag nanoparticles and found that our results agree in order of magnitude ($ 10^{−9} $ $ m^{2} $/s) with the values of the self-diffusion coefficient for the bulk Au and Ag melts at the corresponding bulk melting temperatures. Finally, combining in our molecular dynamics experiments continuous heating Au nanoparticles with annealing them at some constant selected temperatures, we have shown that the liquid nucleation and growth mechanism should be most adequate to the melting behavior of metallic nanoparticles. Melting temperature (dpeaa)DE-He213 Surface pre-melting (dpeaa)DE-He213 Metallic nanoparticles (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 LAMMPS (dpeaa)DE-He213 Ovito (dpeaa)DE-He213 Liquid nucleation (dpeaa)DE-He213 Talyzin, I. V. aut Vasilyev, S. A. aut Puytov, V. V. aut Romanov, A. A. aut Enthalten in Journal of nanoparticle research Dordrecht [u.a.] : Springer Science + Business Media B.V, 1999 25(2023), 6 vom: 13. Mai (DE-627)320575667 (DE-600)2017013-0 1572-896X nnns volume:25 year:2023 number:6 day:13 month:05 https://dx.doi.org/10.1007/s11051-023-05743-0 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_206 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2119 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 25 2023 6 13 05 |
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M.</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">On surface pre-melting of metallic nanoparticles: molecular dynamics study</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">2023</subfield></datafield><datafield tag="336" ind1=" " ind2=" "><subfield code="a">Text</subfield><subfield code="b">txt</subfield><subfield code="2">rdacontent</subfield></datafield><datafield tag="337" ind1=" " ind2=" "><subfield code="a">Computermedien</subfield><subfield code="b">c</subfield><subfield code="2">rdamedia</subfield></datafield><datafield tag="338" ind1=" " ind2=" "><subfield code="a">Online-Ressource</subfield><subfield code="b">cr</subfield><subfield code="2">rdacarrier</subfield></datafield><datafield tag="500" ind1=" " ind2=" "><subfield code="a">© The Author(s), under exclusive licence to Springer Nature B.V. 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</subfield></datafield><datafield tag="520" ind1=" " ind2=" "><subfield code="a">Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature dependences for the potential (cohesive) term into the specific (per atom) internal energy and for the degree of crystallinity in the course of heating nanoparticles. We have found that the results obtained for nanoparticles of about 4 and 8 nm in size (containing 2093 and 20,113 atoms, respectively) demonstrate the continuous melting. Employing the dependence of the specific potential energy on the distance to the nanoparticle center of mass and the common neighbor analysis, we showed that the continuous melting occurs via the surface pre-melting mechanism. Then, we evaluated the self-diffusion coefficient in the surface disordered layers of Au and Ag nanoparticles and found that our results agree in order of magnitude ($ 10^{−9} $ $ m^{2} $/s) with the values of the self-diffusion coefficient for the bulk Au and Ag melts at the corresponding bulk melting temperatures. Finally, combining in our molecular dynamics experiments continuous heating Au nanoparticles with annealing them at some constant selected temperatures, we have shown that the liquid nucleation and growth mechanism should be most adequate to the melting behavior of metallic nanoparticles.</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Melting temperature</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Surface pre-melting</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Metallic nanoparticles</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Molecular dynamics</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">LAMMPS</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Ovito</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="650" ind1=" " ind2="4"><subfield code="a">Liquid nucleation</subfield><subfield code="7">(dpeaa)DE-He213</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Talyzin, I. 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Samsonov, V. M. |
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Samsonov, V. M. misc Melting temperature misc Surface pre-melting misc Metallic nanoparticles misc Molecular dynamics misc LAMMPS misc Ovito misc Liquid nucleation On surface pre-melting of metallic nanoparticles: molecular dynamics study |
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On surface pre-melting of metallic nanoparticles: molecular dynamics study Melting temperature (dpeaa)DE-He213 Surface pre-melting (dpeaa)DE-He213 Metallic nanoparticles (dpeaa)DE-He213 Molecular dynamics (dpeaa)DE-He213 LAMMPS (dpeaa)DE-He213 Ovito (dpeaa)DE-He213 Liquid nucleation (dpeaa)DE-He213 |
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on surface pre-melting of metallic nanoparticles: molecular dynamics study |
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On surface pre-melting of metallic nanoparticles: molecular dynamics study |
| abstract |
Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature dependences for the potential (cohesive) term into the specific (per atom) internal energy and for the degree of crystallinity in the course of heating nanoparticles. We have found that the results obtained for nanoparticles of about 4 and 8 nm in size (containing 2093 and 20,113 atoms, respectively) demonstrate the continuous melting. Employing the dependence of the specific potential energy on the distance to the nanoparticle center of mass and the common neighbor analysis, we showed that the continuous melting occurs via the surface pre-melting mechanism. Then, we evaluated the self-diffusion coefficient in the surface disordered layers of Au and Ag nanoparticles and found that our results agree in order of magnitude ($ 10^{−9} $ $ m^{2} $/s) with the values of the self-diffusion coefficient for the bulk Au and Ag melts at the corresponding bulk melting temperatures. Finally, combining in our molecular dynamics experiments continuous heating Au nanoparticles with annealing them at some constant selected temperatures, we have shown that the liquid nucleation and growth mechanism should be most adequate to the melting behavior of metallic nanoparticles. © The Author(s), under exclusive licence to Springer Nature B.V. 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
| abstractGer |
Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature dependences for the potential (cohesive) term into the specific (per atom) internal energy and for the degree of crystallinity in the course of heating nanoparticles. We have found that the results obtained for nanoparticles of about 4 and 8 nm in size (containing 2093 and 20,113 atoms, respectively) demonstrate the continuous melting. Employing the dependence of the specific potential energy on the distance to the nanoparticle center of mass and the common neighbor analysis, we showed that the continuous melting occurs via the surface pre-melting mechanism. Then, we evaluated the self-diffusion coefficient in the surface disordered layers of Au and Ag nanoparticles and found that our results agree in order of magnitude ($ 10^{−9} $ $ m^{2} $/s) with the values of the self-diffusion coefficient for the bulk Au and Ag melts at the corresponding bulk melting temperatures. Finally, combining in our molecular dynamics experiments continuous heating Au nanoparticles with annealing them at some constant selected temperatures, we have shown that the liquid nucleation and growth mechanism should be most adequate to the melting behavior of metallic nanoparticles. © The Author(s), under exclusive licence to Springer Nature B.V. 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
| abstract_unstemmed |
Abstract Employing the isothermal molecular dynamics and the embedded atom method, we simulated melting of metallic nanoparticles (Au, Ag, Cu, Ni, and Pb ones). In more detail, the results for Au and Ag nanoparticles are presented and discussed. At first, we analyzed the behavior of the temperature dependences for the potential (cohesive) term into the specific (per atom) internal energy and for the degree of crystallinity in the course of heating nanoparticles. We have found that the results obtained for nanoparticles of about 4 and 8 nm in size (containing 2093 and 20,113 atoms, respectively) demonstrate the continuous melting. Employing the dependence of the specific potential energy on the distance to the nanoparticle center of mass and the common neighbor analysis, we showed that the continuous melting occurs via the surface pre-melting mechanism. Then, we evaluated the self-diffusion coefficient in the surface disordered layers of Au and Ag nanoparticles and found that our results agree in order of magnitude ($ 10^{−9} $ $ m^{2} $/s) with the values of the self-diffusion coefficient for the bulk Au and Ag melts at the corresponding bulk melting temperatures. Finally, combining in our molecular dynamics experiments continuous heating Au nanoparticles with annealing them at some constant selected temperatures, we have shown that the liquid nucleation and growth mechanism should be most adequate to the melting behavior of metallic nanoparticles. © The Author(s), under exclusive licence to Springer Nature B.V. 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. |
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On surface pre-melting of metallic nanoparticles: molecular dynamics study |
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Talyzin, I. V. Vasilyev, S. A. Puytov, V. V. Romanov, A. A. |
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| score |
7.3989916 |