Monte Carlo and Molecular Dynamics Simulations of Liquid Semiconductor Surfaces
Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Wang, Zhiqiang [verfasserIn] Yu, Wenbin [verfasserIn] Stroud, David [verfasserIn] |
|---|
| Format: |
E-Artikel |
|---|---|
| Sprache: |
Englisch |
| Erschienen: |
1997 |
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| Übergeordnetes Werk: |
Enthalten in: MRS online proceedings library - Warrendale, Pa. : MRS, 1998, 492(1997), 1 vom: 01. Nov., Seite 15-26 |
|---|---|
| Übergeordnetes Werk: |
volume:492 ; year:1997 ; number:1 ; day:01 ; month:11 ; pages:15-26 |
| Links: |
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| DOI / URN: |
10.1557/PROC-492-15 |
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SPR041993365 |
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| 520 | |a Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations. | ||
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10.1557/PROC-492-15 doi (DE-627)SPR041993365 (SPR)PROC-492-15-e DE-627 ger DE-627 rakwb eng 670 ASE Wang, Zhiqiang verfasserin aut Monte Carlo and Molecular Dynamics Simulations of Liquid Semiconductor Surfaces 1997 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations. Yu, Wenbin verfasserin aut Stroud, David verfasserin aut Enthalten in MRS online proceedings library Warrendale, Pa. : MRS, 1998 492(1997), 1 vom: 01. Nov., Seite 15-26 (DE-627)57782046X (DE-600)2451008-7 1946-4274 nnns volume:492 year:1997 number:1 day:01 month:11 pages:15-26 https://dx.doi.org/10.1557/PROC-492-15 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_2005 AR 492 1997 1 01 11 15-26 |
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10.1557/PROC-492-15 doi (DE-627)SPR041993365 (SPR)PROC-492-15-e DE-627 ger DE-627 rakwb eng 670 ASE Wang, Zhiqiang verfasserin aut Monte Carlo and Molecular Dynamics Simulations of Liquid Semiconductor Surfaces 1997 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations. Yu, Wenbin verfasserin aut Stroud, David verfasserin aut Enthalten in MRS online proceedings library Warrendale, Pa. : MRS, 1998 492(1997), 1 vom: 01. Nov., Seite 15-26 (DE-627)57782046X (DE-600)2451008-7 1946-4274 nnns volume:492 year:1997 number:1 day:01 month:11 pages:15-26 https://dx.doi.org/10.1557/PROC-492-15 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_2005 AR 492 1997 1 01 11 15-26 |
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10.1557/PROC-492-15 doi (DE-627)SPR041993365 (SPR)PROC-492-15-e DE-627 ger DE-627 rakwb eng 670 ASE Wang, Zhiqiang verfasserin aut Monte Carlo and Molecular Dynamics Simulations of Liquid Semiconductor Surfaces 1997 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations. Yu, Wenbin verfasserin aut Stroud, David verfasserin aut Enthalten in MRS online proceedings library Warrendale, Pa. : MRS, 1998 492(1997), 1 vom: 01. Nov., Seite 15-26 (DE-627)57782046X (DE-600)2451008-7 1946-4274 nnns volume:492 year:1997 number:1 day:01 month:11 pages:15-26 https://dx.doi.org/10.1557/PROC-492-15 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_2005 AR 492 1997 1 01 11 15-26 |
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10.1557/PROC-492-15 doi (DE-627)SPR041993365 (SPR)PROC-492-15-e DE-627 ger DE-627 rakwb eng 670 ASE Wang, Zhiqiang verfasserin aut Monte Carlo and Molecular Dynamics Simulations of Liquid Semiconductor Surfaces 1997 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations. Yu, Wenbin verfasserin aut Stroud, David verfasserin aut Enthalten in MRS online proceedings library Warrendale, Pa. : MRS, 1998 492(1997), 1 vom: 01. Nov., Seite 15-26 (DE-627)57782046X (DE-600)2451008-7 1946-4274 nnns volume:492 year:1997 number:1 day:01 month:11 pages:15-26 https://dx.doi.org/10.1557/PROC-492-15 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_2005 AR 492 1997 1 01 11 15-26 |
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10.1557/PROC-492-15 doi (DE-627)SPR041993365 (SPR)PROC-492-15-e DE-627 ger DE-627 rakwb eng 670 ASE Wang, Zhiqiang verfasserin aut Monte Carlo and Molecular Dynamics Simulations of Liquid Semiconductor Surfaces 1997 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations. Yu, Wenbin verfasserin aut Stroud, David verfasserin aut Enthalten in MRS online proceedings library Warrendale, Pa. : MRS, 1998 492(1997), 1 vom: 01. Nov., Seite 15-26 (DE-627)57782046X (DE-600)2451008-7 1946-4274 nnns volume:492 year:1997 number:1 day:01 month:11 pages:15-26 https://dx.doi.org/10.1557/PROC-492-15 lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_2005 AR 492 1997 1 01 11 15-26 |
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Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations. |
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Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations. |
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Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations. |
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<?xml version="1.0" encoding="UTF-8"?><collection xmlns="http://www.loc.gov/MARC21/slim"><record><leader>01000caa a22002652 4500</leader><controlfield tag="001">SPR041993365</controlfield><controlfield tag="003">DE-627</controlfield><controlfield tag="005">20220112052526.0</controlfield><controlfield tag="007">cr uuu---uuuuu</controlfield><controlfield tag="008">201115s1997 xx |||||o 00| ||eng c</controlfield><datafield tag="024" ind1="7" ind2=" "><subfield code="a">10.1557/PROC-492-15</subfield><subfield code="2">doi</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(DE-627)SPR041993365</subfield></datafield><datafield tag="035" ind1=" " ind2=" "><subfield code="a">(SPR)PROC-492-15-e</subfield></datafield><datafield tag="040" ind1=" " ind2=" "><subfield code="a">DE-627</subfield><subfield code="b">ger</subfield><subfield code="c">DE-627</subfield><subfield code="e">rakwb</subfield></datafield><datafield tag="041" ind1=" " ind2=" "><subfield code="a">eng</subfield></datafield><datafield tag="082" ind1="0" ind2="4"><subfield code="a">670</subfield><subfield code="q">ASE</subfield></datafield><datafield tag="100" ind1="1" ind2=" "><subfield code="a">Wang, Zhiqiang</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="245" ind1="1" ind2="0"><subfield code="a">Monte Carlo and Molecular Dynamics Simulations of Liquid Semiconductor Surfaces</subfield></datafield><datafield tag="264" ind1=" " ind2="1"><subfield code="c">1997</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="520" ind1=" " ind2=" "><subfield code="a">Abstract We have numerically studied the surface tension and surface profiles of several liquid semiconductors, including Si, Ge, GaAs, CdTe, and their alloys, as a function of temperature and concentration. Two kinds of simulations have been carried out: direct free-energy calculations using Monte Carlo methods, and force summations using molecular dynamics. We use empirical two- and three-body interatomic interactions based on the form originally proposed by Stillinger and Weber for Si, in conjunction with simulation cell sizes ranging from 216 to as large as 8000 atoms and several novel numerical techniques including a direct calculation of the surface entropy. In the case of alloys, we find a striking segregation of the low-surface-tension component to the surface even when the alloy components are miscible at all concentrations.</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Yu, Wenbin</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="700" ind1="1" ind2=" "><subfield code="a">Stroud, David</subfield><subfield code="e">verfasserin</subfield><subfield code="4">aut</subfield></datafield><datafield tag="773" ind1="0" ind2="8"><subfield code="i">Enthalten in</subfield><subfield code="t">MRS online proceedings library</subfield><subfield code="d">Warrendale, Pa. : MRS, 1998</subfield><subfield code="g">492(1997), 1 vom: 01. Nov., Seite 15-26</subfield><subfield code="w">(DE-627)57782046X</subfield><subfield code="w">(DE-600)2451008-7</subfield><subfield code="x">1946-4274</subfield><subfield code="7">nnns</subfield></datafield><datafield tag="773" ind1="1" ind2="8"><subfield code="g">volume:492</subfield><subfield code="g">year:1997</subfield><subfield code="g">number:1</subfield><subfield code="g">day:01</subfield><subfield code="g">month:11</subfield><subfield code="g">pages:15-26</subfield></datafield><datafield tag="856" ind1="4" ind2="0"><subfield code="u">https://dx.doi.org/10.1557/PROC-492-15</subfield><subfield code="z">lizenzpflichtig</subfield><subfield code="3">Volltext</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_USEFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">SYSFLAG_A</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_SPRINGER</subfield></datafield><datafield tag="912" ind1=" " ind2=" "><subfield code="a">GBV_ILN_2005</subfield></datafield><datafield tag="951" ind1=" " ind2=" "><subfield code="a">AR</subfield></datafield><datafield tag="952" ind1=" " ind2=" "><subfield code="d">492</subfield><subfield code="j">1997</subfield><subfield code="e">1</subfield><subfield code="b">01</subfield><subfield code="c">11</subfield><subfield code="h">15-26</subfield></datafield></record></collection>
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7.4012003 |