The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study
Abstract Using density functional theory, the mechanism of surface segregation of N to the [001] Fe surface was studied. The formation and migration energies were decomposed into chemical bonding and strain energy components. While the segregation energy was determined to be −1.1 eV, the bonding and...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Autry, L. [verfasserIn] Ramprasad, R. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2013 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Journal of materials science - Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966, 48(2013), 19 vom: 25. Juni, Seite 6542-6548 |
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| Übergeordnetes Werk: |
volume:48 ; year:2013 ; number:19 ; day:25 ; month:06 ; pages:6542-6548 |
| Links: |
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| DOI / URN: |
10.1007/s10853-013-7450-2 |
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| Katalog-ID: |
SPR013884247 |
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| 520 | |a Abstract Using density functional theory, the mechanism of surface segregation of N to the [001] Fe surface was studied. The formation and migration energies were decomposed into chemical bonding and strain energy components. While the segregation energy was determined to be −1.1 eV, the bonding and strain energy components for segregation were −0.5 and −0.6 eV, respectively. The results indicate that strain energy relaxation plays a major role in surface segregation, and that there is approximately a 7-layer transient region, which separates bulk and surface environments. The role of the strain energy on interstitial migration barriers was also critically evaluated. | ||
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10.1007/s10853-013-7450-2 doi (DE-627)SPR013884247 (SPR)s10853-013-7450-2-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Autry, L. verfasserin aut The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Using density functional theory, the mechanism of surface segregation of N to the [001] Fe surface was studied. The formation and migration energies were decomposed into chemical bonding and strain energy components. While the segregation energy was determined to be −1.1 eV, the bonding and strain energy components for segregation were −0.5 and −0.6 eV, respectively. The results indicate that strain energy relaxation plays a major role in surface segregation, and that there is approximately a 7-layer transient region, which separates bulk and surface environments. The role of the strain energy on interstitial migration barriers was also critically evaluated. Bonding Energy (dpeaa)DE-He213 Formation Energy (dpeaa)DE-He213 Octahedral Site (dpeaa)DE-He213 Activation Barrier (dpeaa)DE-He213 Tetrahedral Site (dpeaa)DE-He213 Ramprasad, R. verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 48(2013), 19 vom: 25. Juni, Seite 6542-6548 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:48 year:2013 number:19 day:25 month:06 pages:6542-6548 https://dx.doi.org/10.1007/s10853-013-7450-2 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_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 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_2070 GBV_ILN_2086 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_2116 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_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 ASE AR 48 2013 19 25 06 6542-6548 |
| spelling |
10.1007/s10853-013-7450-2 doi (DE-627)SPR013884247 (SPR)s10853-013-7450-2-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Autry, L. verfasserin aut The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Using density functional theory, the mechanism of surface segregation of N to the [001] Fe surface was studied. The formation and migration energies were decomposed into chemical bonding and strain energy components. While the segregation energy was determined to be −1.1 eV, the bonding and strain energy components for segregation were −0.5 and −0.6 eV, respectively. The results indicate that strain energy relaxation plays a major role in surface segregation, and that there is approximately a 7-layer transient region, which separates bulk and surface environments. The role of the strain energy on interstitial migration barriers was also critically evaluated. Bonding Energy (dpeaa)DE-He213 Formation Energy (dpeaa)DE-He213 Octahedral Site (dpeaa)DE-He213 Activation Barrier (dpeaa)DE-He213 Tetrahedral Site (dpeaa)DE-He213 Ramprasad, R. verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 48(2013), 19 vom: 25. Juni, Seite 6542-6548 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:48 year:2013 number:19 day:25 month:06 pages:6542-6548 https://dx.doi.org/10.1007/s10853-013-7450-2 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_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 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_2070 GBV_ILN_2086 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_2116 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_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 ASE AR 48 2013 19 25 06 6542-6548 |
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10.1007/s10853-013-7450-2 doi (DE-627)SPR013884247 (SPR)s10853-013-7450-2-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Autry, L. verfasserin aut The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Using density functional theory, the mechanism of surface segregation of N to the [001] Fe surface was studied. The formation and migration energies were decomposed into chemical bonding and strain energy components. While the segregation energy was determined to be −1.1 eV, the bonding and strain energy components for segregation were −0.5 and −0.6 eV, respectively. The results indicate that strain energy relaxation plays a major role in surface segregation, and that there is approximately a 7-layer transient region, which separates bulk and surface environments. The role of the strain energy on interstitial migration barriers was also critically evaluated. Bonding Energy (dpeaa)DE-He213 Formation Energy (dpeaa)DE-He213 Octahedral Site (dpeaa)DE-He213 Activation Barrier (dpeaa)DE-He213 Tetrahedral Site (dpeaa)DE-He213 Ramprasad, R. verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 48(2013), 19 vom: 25. Juni, Seite 6542-6548 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:48 year:2013 number:19 day:25 month:06 pages:6542-6548 https://dx.doi.org/10.1007/s10853-013-7450-2 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_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 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_2070 GBV_ILN_2086 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_2116 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_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 ASE AR 48 2013 19 25 06 6542-6548 |
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10.1007/s10853-013-7450-2 doi (DE-627)SPR013884247 (SPR)s10853-013-7450-2-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Autry, L. verfasserin aut The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Using density functional theory, the mechanism of surface segregation of N to the [001] Fe surface was studied. The formation and migration energies were decomposed into chemical bonding and strain energy components. While the segregation energy was determined to be −1.1 eV, the bonding and strain energy components for segregation were −0.5 and −0.6 eV, respectively. The results indicate that strain energy relaxation plays a major role in surface segregation, and that there is approximately a 7-layer transient region, which separates bulk and surface environments. The role of the strain energy on interstitial migration barriers was also critically evaluated. Bonding Energy (dpeaa)DE-He213 Formation Energy (dpeaa)DE-He213 Octahedral Site (dpeaa)DE-He213 Activation Barrier (dpeaa)DE-He213 Tetrahedral Site (dpeaa)DE-He213 Ramprasad, R. verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 48(2013), 19 vom: 25. Juni, Seite 6542-6548 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:48 year:2013 number:19 day:25 month:06 pages:6542-6548 https://dx.doi.org/10.1007/s10853-013-7450-2 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_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 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_2070 GBV_ILN_2086 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_2116 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_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 ASE AR 48 2013 19 25 06 6542-6548 |
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10.1007/s10853-013-7450-2 doi (DE-627)SPR013884247 (SPR)s10853-013-7450-2-e DE-627 ger DE-627 rakwb eng 670 ASE 51.00 bkl Autry, L. verfasserin aut The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study 2013 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Abstract Using density functional theory, the mechanism of surface segregation of N to the [001] Fe surface was studied. The formation and migration energies were decomposed into chemical bonding and strain energy components. While the segregation energy was determined to be −1.1 eV, the bonding and strain energy components for segregation were −0.5 and −0.6 eV, respectively. The results indicate that strain energy relaxation plays a major role in surface segregation, and that there is approximately a 7-layer transient region, which separates bulk and surface environments. The role of the strain energy on interstitial migration barriers was also critically evaluated. Bonding Energy (dpeaa)DE-He213 Formation Energy (dpeaa)DE-He213 Octahedral Site (dpeaa)DE-He213 Activation Barrier (dpeaa)DE-He213 Tetrahedral Site (dpeaa)DE-He213 Ramprasad, R. verfasserin aut Enthalten in Journal of materials science Dordrecht [u.a.] : Springer Science + Business Media B.V, 1966 48(2013), 19 vom: 25. Juni, Seite 6542-6548 (DE-627)315293969 (DE-600)2015305-3 1573-4803 nnns volume:48 year:2013 number:19 day:25 month:06 pages:6542-6548 https://dx.doi.org/10.1007/s10853-013-7450-2 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_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 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_2070 GBV_ILN_2086 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_2116 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_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 ASE AR 48 2013 19 25 06 6542-6548 |
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| author |
Autry, L. |
| spellingShingle |
Autry, L. ddc 670 bkl 51.00 misc Bonding Energy misc Formation Energy misc Octahedral Site misc Activation Barrier misc Tetrahedral Site The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study |
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1573-4803 |
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670 ASE 51.00 bkl The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study Bonding Energy (dpeaa)DE-He213 Formation Energy (dpeaa)DE-He213 Octahedral Site (dpeaa)DE-He213 Activation Barrier (dpeaa)DE-He213 Tetrahedral Site (dpeaa)DE-He213 |
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ddc 670 bkl 51.00 misc Bonding Energy misc Formation Energy misc Octahedral Site misc Activation Barrier misc Tetrahedral Site |
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ddc 670 bkl 51.00 misc Bonding Energy misc Formation Energy misc Octahedral Site misc Activation Barrier misc Tetrahedral Site |
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ddc 670 bkl 51.00 misc Bonding Energy misc Formation Energy misc Octahedral Site misc Activation Barrier misc Tetrahedral Site |
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Elektronische Aufsätze Aufsätze Elektronische Ressource |
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The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study |
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| title_full |
The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study |
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Autry, L. |
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Journal of materials science |
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Autry, L. Ramprasad, R. |
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Elektronische Aufsätze |
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Autry, L. |
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verfasserin |
| title_sort |
migration and formation energies of n-interstitials near [001] fe surfaces: an ab initio study |
| title_auth |
The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study |
| abstract |
Abstract Using density functional theory, the mechanism of surface segregation of N to the [001] Fe surface was studied. The formation and migration energies were decomposed into chemical bonding and strain energy components. While the segregation energy was determined to be −1.1 eV, the bonding and strain energy components for segregation were −0.5 and −0.6 eV, respectively. The results indicate that strain energy relaxation plays a major role in surface segregation, and that there is approximately a 7-layer transient region, which separates bulk and surface environments. The role of the strain energy on interstitial migration barriers was also critically evaluated. |
| abstractGer |
Abstract Using density functional theory, the mechanism of surface segregation of N to the [001] Fe surface was studied. The formation and migration energies were decomposed into chemical bonding and strain energy components. While the segregation energy was determined to be −1.1 eV, the bonding and strain energy components for segregation were −0.5 and −0.6 eV, respectively. The results indicate that strain energy relaxation plays a major role in surface segregation, and that there is approximately a 7-layer transient region, which separates bulk and surface environments. The role of the strain energy on interstitial migration barriers was also critically evaluated. |
| abstract_unstemmed |
Abstract Using density functional theory, the mechanism of surface segregation of N to the [001] Fe surface was studied. The formation and migration energies were decomposed into chemical bonding and strain energy components. While the segregation energy was determined to be −1.1 eV, the bonding and strain energy components for segregation were −0.5 and −0.6 eV, respectively. The results indicate that strain energy relaxation plays a major role in surface segregation, and that there is approximately a 7-layer transient region, which separates bulk and surface environments. The role of the strain energy on interstitial migration barriers was also critically evaluated. |
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| title_short |
The migration and formation energies of N-interstitials near [001] Fe surfaces: an ab initio study |
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https://dx.doi.org/10.1007/s10853-013-7450-2 |
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Ramprasad, R. |
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| doi_str |
10.1007/s10853-013-7450-2 |
| up_date |
2024-07-03T22:46:48.466Z |
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