Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal

The melting process and nucleation behaviour of sodium (Na) crystals are crucial for the frozen start-up of high-temperature sodium heat pipes and the working performance of molten sodium batteries. Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied b...
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Gespeichert in:

Autor*in:	Ma, Tingting [verfasserIn] Li, Yang [verfasserIn] Sun, Kangning [verfasserIn] Cheng, Qinglin [verfasserIn] Li, Sen [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Sodium Molecular dynamics simulation Equilibrium melting Homogeneous nucleation

Übergeordnetes Werk:	Enthalten in: Journal of crystal growth - Amsterdam [u.a.] : Elsevier, 1967, 626
Übergeordnetes Werk:	volume:626

DOI / URN:	10.1016/j.jcrysgro.2023.127460

Katalog-ID:	ELV065778014

Internformat


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245	1	0	\|a Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal
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520			\|a The melting process and nucleation behaviour of sodium (Na) crystals are crucial for the frozen start-up of high-temperature sodium heat pipes and the working performance of molten sodium batteries. Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied by molecular dynamics simulation. The thermodynamic properties and nucleation of Na crystal during the heating process are investigated by the characterization of the density, radial distribution function (RDF), self-diffusion coefficient (D), nucleation rate (Ihom ), etc. Firstly, the equilibrium melting of Na crystal is simulated and verified by the single-phase method. Results show that Na's equilibrium melting temperature, densities, and RDF simulated match well with experimental values, demonstrating that the EAM/FS potential is suitable for studying the melting processes of Na crystal. Secondly, the calculated D of liquid Na increases approximately linearly with rising temperature within 440 K∼540 K and fits with experimental data well. The activation energy for the diffusion of Na obtained by linear fitting is 1.6406·10-20 J, which agrees well with the observed values. Finally, the homogeneous nucleation of melting in superheated Na crystal is analyzed. It is found that the Ihom of melting in superheated Na crystal rises exponentially with increasing temperature, which is consistent with the prediction in literature. The kinetic stability limit of superheated Na crystal is 468.3 K, and the relation between the Ihom of melting in superheated Na crystal and temperature is given. The physical properties and nucleation theory of Na crystal simulated during the melting can provide theoretical support for sodium's heat and mass transfer-related applications, such as sodium heat pipes and sodium batteries.
650		4	\|a Sodium
650		4	\|a Molecular dynamics simulation
650		4	\|a Equilibrium melting
650		4	\|a Homogeneous nucleation
700	1		\|a Li, Yang \|e verfasserin \|4 aut
700	1		\|a Sun, Kangning \|e verfasserin \|4 aut
700	1		\|a Cheng, Qinglin \|e verfasserin \|4 aut
700	1		\|a Li, Sen \|e verfasserin \|4 aut
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publishDate	2023
allfields	10.1016/j.jcrysgro.2023.127460 doi (DE-627)ELV065778014 (ELSEVIER)S0022-0248(23)00386-X DE-627 ger DE-627 rda eng 540 VZ 33.61 bkl 35.90 bkl 38.31 bkl Ma, Tingting verfasserin aut Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The melting process and nucleation behaviour of sodium (Na) crystals are crucial for the frozen start-up of high-temperature sodium heat pipes and the working performance of molten sodium batteries. Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied by molecular dynamics simulation. The thermodynamic properties and nucleation of Na crystal during the heating process are investigated by the characterization of the density, radial distribution function (RDF), self-diffusion coefficient (D), nucleation rate (Ihom ), etc. Firstly, the equilibrium melting of Na crystal is simulated and verified by the single-phase method. Results show that Na's equilibrium melting temperature, densities, and RDF simulated match well with experimental values, demonstrating that the EAM/FS potential is suitable for studying the melting processes of Na crystal. Secondly, the calculated D of liquid Na increases approximately linearly with rising temperature within 440 K∼540 K and fits with experimental data well. The activation energy for the diffusion of Na obtained by linear fitting is 1.6406·10-20 J, which agrees well with the observed values. Finally, the homogeneous nucleation of melting in superheated Na crystal is analyzed. It is found that the Ihom of melting in superheated Na crystal rises exponentially with increasing temperature, which is consistent with the prediction in literature. The kinetic stability limit of superheated Na crystal is 468.3 K, and the relation between the Ihom of melting in superheated Na crystal and temperature is given. The physical properties and nucleation theory of Na crystal simulated during the melting can provide theoretical support for sodium's heat and mass transfer-related applications, such as sodium heat pipes and sodium batteries. Sodium Molecular dynamics simulation Equilibrium melting Homogeneous nucleation Li, Yang verfasserin aut Sun, Kangning verfasserin aut Cheng, Qinglin verfasserin aut Li, Sen verfasserin aut Enthalten in Journal of crystal growth Amsterdam [u.a.] : Elsevier, 1967 626 Online-Ressource (DE-627)266014488 (DE-600)1466514-1 (DE-576)074959689 nnns volume:626 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA SSG-OPC-GGO GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.61 Festkörperphysik VZ 35.90 Festkörperchemie VZ 38.31 Kristallographie VZ AR 626
spelling	10.1016/j.jcrysgro.2023.127460 doi (DE-627)ELV065778014 (ELSEVIER)S0022-0248(23)00386-X DE-627 ger DE-627 rda eng 540 VZ 33.61 bkl 35.90 bkl 38.31 bkl Ma, Tingting verfasserin aut Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The melting process and nucleation behaviour of sodium (Na) crystals are crucial for the frozen start-up of high-temperature sodium heat pipes and the working performance of molten sodium batteries. Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied by molecular dynamics simulation. The thermodynamic properties and nucleation of Na crystal during the heating process are investigated by the characterization of the density, radial distribution function (RDF), self-diffusion coefficient (D), nucleation rate (Ihom ), etc. Firstly, the equilibrium melting of Na crystal is simulated and verified by the single-phase method. Results show that Na's equilibrium melting temperature, densities, and RDF simulated match well with experimental values, demonstrating that the EAM/FS potential is suitable for studying the melting processes of Na crystal. Secondly, the calculated D of liquid Na increases approximately linearly with rising temperature within 440 K∼540 K and fits with experimental data well. The activation energy for the diffusion of Na obtained by linear fitting is 1.6406·10-20 J, which agrees well with the observed values. Finally, the homogeneous nucleation of melting in superheated Na crystal is analyzed. It is found that the Ihom of melting in superheated Na crystal rises exponentially with increasing temperature, which is consistent with the prediction in literature. The kinetic stability limit of superheated Na crystal is 468.3 K, and the relation between the Ihom of melting in superheated Na crystal and temperature is given. The physical properties and nucleation theory of Na crystal simulated during the melting can provide theoretical support for sodium's heat and mass transfer-related applications, such as sodium heat pipes and sodium batteries. Sodium Molecular dynamics simulation Equilibrium melting Homogeneous nucleation Li, Yang verfasserin aut Sun, Kangning verfasserin aut Cheng, Qinglin verfasserin aut Li, Sen verfasserin aut Enthalten in Journal of crystal growth Amsterdam [u.a.] : Elsevier, 1967 626 Online-Ressource (DE-627)266014488 (DE-600)1466514-1 (DE-576)074959689 nnns volume:626 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA SSG-OPC-GGO GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.61 Festkörperphysik VZ 35.90 Festkörperchemie VZ 38.31 Kristallographie VZ AR 626
allfields_unstemmed	10.1016/j.jcrysgro.2023.127460 doi (DE-627)ELV065778014 (ELSEVIER)S0022-0248(23)00386-X DE-627 ger DE-627 rda eng 540 VZ 33.61 bkl 35.90 bkl 38.31 bkl Ma, Tingting verfasserin aut Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The melting process and nucleation behaviour of sodium (Na) crystals are crucial for the frozen start-up of high-temperature sodium heat pipes and the working performance of molten sodium batteries. Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied by molecular dynamics simulation. The thermodynamic properties and nucleation of Na crystal during the heating process are investigated by the characterization of the density, radial distribution function (RDF), self-diffusion coefficient (D), nucleation rate (Ihom ), etc. Firstly, the equilibrium melting of Na crystal is simulated and verified by the single-phase method. Results show that Na's equilibrium melting temperature, densities, and RDF simulated match well with experimental values, demonstrating that the EAM/FS potential is suitable for studying the melting processes of Na crystal. Secondly, the calculated D of liquid Na increases approximately linearly with rising temperature within 440 K∼540 K and fits with experimental data well. The activation energy for the diffusion of Na obtained by linear fitting is 1.6406·10-20 J, which agrees well with the observed values. Finally, the homogeneous nucleation of melting in superheated Na crystal is analyzed. It is found that the Ihom of melting in superheated Na crystal rises exponentially with increasing temperature, which is consistent with the prediction in literature. The kinetic stability limit of superheated Na crystal is 468.3 K, and the relation between the Ihom of melting in superheated Na crystal and temperature is given. The physical properties and nucleation theory of Na crystal simulated during the melting can provide theoretical support for sodium's heat and mass transfer-related applications, such as sodium heat pipes and sodium batteries. Sodium Molecular dynamics simulation Equilibrium melting Homogeneous nucleation Li, Yang verfasserin aut Sun, Kangning verfasserin aut Cheng, Qinglin verfasserin aut Li, Sen verfasserin aut Enthalten in Journal of crystal growth Amsterdam [u.a.] : Elsevier, 1967 626 Online-Ressource (DE-627)266014488 (DE-600)1466514-1 (DE-576)074959689 nnns volume:626 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA SSG-OPC-GGO GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.61 Festkörperphysik VZ 35.90 Festkörperchemie VZ 38.31 Kristallographie VZ AR 626
allfieldsGer	10.1016/j.jcrysgro.2023.127460 doi (DE-627)ELV065778014 (ELSEVIER)S0022-0248(23)00386-X DE-627 ger DE-627 rda eng 540 VZ 33.61 bkl 35.90 bkl 38.31 bkl Ma, Tingting verfasserin aut Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The melting process and nucleation behaviour of sodium (Na) crystals are crucial for the frozen start-up of high-temperature sodium heat pipes and the working performance of molten sodium batteries. Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied by molecular dynamics simulation. The thermodynamic properties and nucleation of Na crystal during the heating process are investigated by the characterization of the density, radial distribution function (RDF), self-diffusion coefficient (D), nucleation rate (Ihom ), etc. Firstly, the equilibrium melting of Na crystal is simulated and verified by the single-phase method. Results show that Na's equilibrium melting temperature, densities, and RDF simulated match well with experimental values, demonstrating that the EAM/FS potential is suitable for studying the melting processes of Na crystal. Secondly, the calculated D of liquid Na increases approximately linearly with rising temperature within 440 K∼540 K and fits with experimental data well. The activation energy for the diffusion of Na obtained by linear fitting is 1.6406·10-20 J, which agrees well with the observed values. Finally, the homogeneous nucleation of melting in superheated Na crystal is analyzed. It is found that the Ihom of melting in superheated Na crystal rises exponentially with increasing temperature, which is consistent with the prediction in literature. The kinetic stability limit of superheated Na crystal is 468.3 K, and the relation between the Ihom of melting in superheated Na crystal and temperature is given. The physical properties and nucleation theory of Na crystal simulated during the melting can provide theoretical support for sodium's heat and mass transfer-related applications, such as sodium heat pipes and sodium batteries. Sodium Molecular dynamics simulation Equilibrium melting Homogeneous nucleation Li, Yang verfasserin aut Sun, Kangning verfasserin aut Cheng, Qinglin verfasserin aut Li, Sen verfasserin aut Enthalten in Journal of crystal growth Amsterdam [u.a.] : Elsevier, 1967 626 Online-Ressource (DE-627)266014488 (DE-600)1466514-1 (DE-576)074959689 nnns volume:626 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA SSG-OPC-GGO GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.61 Festkörperphysik VZ 35.90 Festkörperchemie VZ 38.31 Kristallographie VZ AR 626
allfieldsSound	10.1016/j.jcrysgro.2023.127460 doi (DE-627)ELV065778014 (ELSEVIER)S0022-0248(23)00386-X DE-627 ger DE-627 rda eng 540 VZ 33.61 bkl 35.90 bkl 38.31 bkl Ma, Tingting verfasserin aut Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier The melting process and nucleation behaviour of sodium (Na) crystals are crucial for the frozen start-up of high-temperature sodium heat pipes and the working performance of molten sodium batteries. Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied by molecular dynamics simulation. The thermodynamic properties and nucleation of Na crystal during the heating process are investigated by the characterization of the density, radial distribution function (RDF), self-diffusion coefficient (D), nucleation rate (Ihom ), etc. Firstly, the equilibrium melting of Na crystal is simulated and verified by the single-phase method. Results show that Na's equilibrium melting temperature, densities, and RDF simulated match well with experimental values, demonstrating that the EAM/FS potential is suitable for studying the melting processes of Na crystal. Secondly, the calculated D of liquid Na increases approximately linearly with rising temperature within 440 K∼540 K and fits with experimental data well. The activation energy for the diffusion of Na obtained by linear fitting is 1.6406·10-20 J, which agrees well with the observed values. Finally, the homogeneous nucleation of melting in superheated Na crystal is analyzed. It is found that the Ihom of melting in superheated Na crystal rises exponentially with increasing temperature, which is consistent with the prediction in literature. The kinetic stability limit of superheated Na crystal is 468.3 K, and the relation between the Ihom of melting in superheated Na crystal and temperature is given. The physical properties and nucleation theory of Na crystal simulated during the melting can provide theoretical support for sodium's heat and mass transfer-related applications, such as sodium heat pipes and sodium batteries. Sodium Molecular dynamics simulation Equilibrium melting Homogeneous nucleation Li, Yang verfasserin aut Sun, Kangning verfasserin aut Cheng, Qinglin verfasserin aut Li, Sen verfasserin aut Enthalten in Journal of crystal growth Amsterdam [u.a.] : Elsevier, 1967 626 Online-Ressource (DE-627)266014488 (DE-600)1466514-1 (DE-576)074959689 nnns volume:626 GBV_USEFLAG_U GBV_ELV SYSFLAG_U SSG-OLC-PHA SSG-OPC-GGO GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 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_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 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_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 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_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 33.61 Festkörperphysik VZ 35.90 Festkörperchemie VZ 38.31 Kristallographie VZ AR 626
language	English
source	Enthalten in Journal of crystal growth 626 volume:626
sourceStr	Enthalten in Journal of crystal growth 626 volume:626
format_phy_str_mv	Article
bklname	Festkörperphysik Festkörperchemie Kristallographie
institution	findex.gbv.de
topic_facet	Sodium Molecular dynamics simulation Equilibrium melting Homogeneous nucleation
dewey-raw	540
isfreeaccess_bool	false
container_title	Journal of crystal growth
authorswithroles_txt_mv	Ma, Tingting @@aut@@ Li, Yang @@aut@@ Sun, Kangning @@aut@@ Cheng, Qinglin @@aut@@ Li, Sen @@aut@@
publishDateDaySort_date	2023-01-01T00:00:00Z
hierarchy_top_id	266014488
dewey-sort	3540
id	ELV065778014
language_de	englisch
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Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied by molecular dynamics simulation. The thermodynamic properties and nucleation of Na crystal during the heating process are investigated by the characterization of the density, radial distribution function (RDF), self-diffusion coefficient (D), nucleation rate (Ihom ), etc. Firstly, the equilibrium melting of Na crystal is simulated and verified by the single-phase method. Results show that Na's equilibrium melting temperature, densities, and RDF simulated match well with experimental values, demonstrating that the EAM/FS potential is suitable for studying the melting processes of Na crystal. Secondly, the calculated D of liquid Na increases approximately linearly with rising temperature within 440 K∼540 K and fits with experimental data well. The activation energy for the diffusion of Na obtained by linear fitting is 1.6406·10-20 J, which agrees well with the observed values. 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author	Ma, Tingting
spellingShingle	Ma, Tingting ddc 540 bkl 33.61 bkl 35.90 bkl 38.31 misc Sodium misc Molecular dynamics simulation misc Equilibrium melting misc Homogeneous nucleation Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal
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topic_title	540 VZ 33.61 bkl 35.90 bkl 38.31 bkl Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal Sodium Molecular dynamics simulation Equilibrium melting Homogeneous nucleation
topic	ddc 540 bkl 33.61 bkl 35.90 bkl 38.31 misc Sodium misc Molecular dynamics simulation misc Equilibrium melting misc Homogeneous nucleation
topic_unstemmed	ddc 540 bkl 33.61 bkl 35.90 bkl 38.31 misc Sodium misc Molecular dynamics simulation misc Equilibrium melting misc Homogeneous nucleation
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title	Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal
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title_full	Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal
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author_browse	Ma, Tingting Li, Yang Sun, Kangning Cheng, Qinglin Li, Sen
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title_sort	molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal
title_auth	Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal
abstract	The melting process and nucleation behaviour of sodium (Na) crystals are crucial for the frozen start-up of high-temperature sodium heat pipes and the working performance of molten sodium batteries. Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied by molecular dynamics simulation. The thermodynamic properties and nucleation of Na crystal during the heating process are investigated by the characterization of the density, radial distribution function (RDF), self-diffusion coefficient (D), nucleation rate (Ihom ), etc. Firstly, the equilibrium melting of Na crystal is simulated and verified by the single-phase method. Results show that Na's equilibrium melting temperature, densities, and RDF simulated match well with experimental values, demonstrating that the EAM/FS potential is suitable for studying the melting processes of Na crystal. Secondly, the calculated D of liquid Na increases approximately linearly with rising temperature within 440 K∼540 K and fits with experimental data well. The activation energy for the diffusion of Na obtained by linear fitting is 1.6406·10-20 J, which agrees well with the observed values. Finally, the homogeneous nucleation of melting in superheated Na crystal is analyzed. It is found that the Ihom of melting in superheated Na crystal rises exponentially with increasing temperature, which is consistent with the prediction in literature. The kinetic stability limit of superheated Na crystal is 468.3 K, and the relation between the Ihom of melting in superheated Na crystal and temperature is given. The physical properties and nucleation theory of Na crystal simulated during the melting can provide theoretical support for sodium's heat and mass transfer-related applications, such as sodium heat pipes and sodium batteries.
abstractGer	The melting process and nucleation behaviour of sodium (Na) crystals are crucial for the frozen start-up of high-temperature sodium heat pipes and the working performance of molten sodium batteries. Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied by molecular dynamics simulation. The thermodynamic properties and nucleation of Na crystal during the heating process are investigated by the characterization of the density, radial distribution function (RDF), self-diffusion coefficient (D), nucleation rate (Ihom ), etc. Firstly, the equilibrium melting of Na crystal is simulated and verified by the single-phase method. Results show that Na's equilibrium melting temperature, densities, and RDF simulated match well with experimental values, demonstrating that the EAM/FS potential is suitable for studying the melting processes of Na crystal. Secondly, the calculated D of liquid Na increases approximately linearly with rising temperature within 440 K∼540 K and fits with experimental data well. The activation energy for the diffusion of Na obtained by linear fitting is 1.6406·10-20 J, which agrees well with the observed values. Finally, the homogeneous nucleation of melting in superheated Na crystal is analyzed. It is found that the Ihom of melting in superheated Na crystal rises exponentially with increasing temperature, which is consistent with the prediction in literature. The kinetic stability limit of superheated Na crystal is 468.3 K, and the relation between the Ihom of melting in superheated Na crystal and temperature is given. The physical properties and nucleation theory of Na crystal simulated during the melting can provide theoretical support for sodium's heat and mass transfer-related applications, such as sodium heat pipes and sodium batteries.
abstract_unstemmed	The melting process and nucleation behaviour of sodium (Na) crystals are crucial for the frozen start-up of high-temperature sodium heat pipes and the working performance of molten sodium batteries. Equilibrium melting and the homogeneous nucleation of melting in superheated Na crystal are studied by molecular dynamics simulation. The thermodynamic properties and nucleation of Na crystal during the heating process are investigated by the characterization of the density, radial distribution function (RDF), self-diffusion coefficient (D), nucleation rate (Ihom ), etc. Firstly, the equilibrium melting of Na crystal is simulated and verified by the single-phase method. Results show that Na's equilibrium melting temperature, densities, and RDF simulated match well with experimental values, demonstrating that the EAM/FS potential is suitable for studying the melting processes of Na crystal. Secondly, the calculated D of liquid Na increases approximately linearly with rising temperature within 440 K∼540 K and fits with experimental data well. The activation energy for the diffusion of Na obtained by linear fitting is 1.6406·10-20 J, which agrees well with the observed values. Finally, the homogeneous nucleation of melting in superheated Na crystal is analyzed. It is found that the Ihom of melting in superheated Na crystal rises exponentially with increasing temperature, which is consistent with the prediction in literature. The kinetic stability limit of superheated Na crystal is 468.3 K, and the relation between the Ihom of melting in superheated Na crystal and temperature is given. The physical properties and nucleation theory of Na crystal simulated during the melting can provide theoretical support for sodium's heat and mass transfer-related applications, such as sodium heat pipes and sodium batteries.
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title_short	Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal
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up_date	2024-07-07T00:13:11.872Z
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Molecular dynamics simulation of homogeneous nucleation of melting in superheated sodium crystal

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