Molecular Dynamics Simulation of Strontium Titanate

被引:12
作者
Seetawan, Tosawat [1 ,2 ]
Wong-Ud-Dee, Gjindara [1 ,2 ]
Thanachayanont, Chanchana [3 ]
Amornkitbumrung, Vittaya [4 ,5 ]
机构
[1] Sakon Nakhon Rajabhat Univ, Thermoelect Res Ctr, Fac Sci & Technol, Sakon Nakhon 47000, Thailand
[2] Sakon Nakhon Rajabhat Univ, Dept Phys, Fac Sci & Technol, Sakon Nakhon 47000, Thailand
[3] Natl Met & Mat Technol Ctr, Klongluang 12120, Pathumthani, Thailand
[4] Khon Kaen Univ, Integrated Nanotechnol Res Ctr, Fac Sci, Khon Kaen 40002, Thailand
[5] Khon Kaen Univ, Dept Phys, Fac Sci, Khon Kaen 40002, Thailand
关键词
THERMOELECTRIC PROPERTIES; PROTONIC CONDUCTION; SOLID-ELECTROLYTE; SRTIO3; HYDROGEN; OXIDE; CERAMICS;
D O I
10.1088/0256-307X/27/2/026501
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The molecular dynamics method is used to simulate the thermophysical properties of SrTiO(3) thermoelectric material in the temperature range 300-2200 K. The Morse-type potential functions added to the Busing-Ida type potential for interatomic interaction are used in the simulation. The interatomic potential parameters are determined by fitting to the experimental data of lattice parameters with temperature and the data reported in literature. The linear thermal expansion coefficient, heat capacity and lattice contributions to the thermal conductivity are analyzed. The results agree with the data reported in the literature.
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页数:3
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共 21 条
[1]   HIGH TEMPERATURE HEAT CONTENTS OF METATITANATES AND ORTHOTITANATES OF BARIUM AND STRONTIUM [J].
COUGHLIN, JP ;
ORR, RL .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1953, 75 (03) :530-531
[2]   High-temperature heat capacity and thermal expansion of SrTiO3 and SrZrO3 perovskites [J].
deLigny, D ;
Richet, P .
PHYSICAL REVIEW B, 1996, 53 (06) :3013-3022
[3]   MICROSTRUCTURES OF SRTIO3 INTERNAL BOUNDARY-LAYER CAPACITORS DURING AND AFTER PROCESSING AND RESULTANT ELECTRICAL-PROPERTIES [J].
FUJIMOTO, M ;
KINGERY, WD .
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1985, 68 (04) :169-173
[4]   FAST OXYGEN SENSORS BASED ON SPUTTERED STRONTIUM-TITANATE [J].
GERBLINGER, J ;
MEIXNER, H .
SENSORS AND ACTUATORS B-CHEMICAL, 1991, 4 (1-2) :99-102
[5]   THE SURFACES OF METAL-OXIDES [J].
HENRICH, VE .
REPORTS ON PROGRESS IN PHYSICS, 1985, 48 (11) :1481-1541
[6]   Thermoelectric properties of non-doped and Y-doped SrTiO3 polycrystals synthesized by polymerized complex process and hot pressing [J].
Ito, Mikio ;
Matsuda, Tomoaki .
JOURNAL OF ALLOYS AND COMPOUNDS, 2009, 477 (1-2) :473-477
[7]   PERFORMANCE OF SOLID OXIDE FUEL-CELL USING PROTON AND OXIDE-ION MIXED CONDUCTORS BASED ON BACE1-XSMXO3-ALPHA [J].
IWAHARA, H ;
YAJIMA, T ;
HIBINO, T ;
USHIDA, H .
JOURNAL OF THE ELECTROCHEMICAL SOCIETY, 1993, 140 (06) :1687-1691
[8]   PROTON CONDUCTION IN SINTERED OXIDES AND ITS APPLICATION TO STEAM ELECTROLYSIS FOR HYDROGEN-PRODUCTION [J].
IWAHARA, H ;
ESAKA, T ;
UCHIDA, H ;
MAEDA, N .
SOLID STATE IONICS, 1981, 3-4 (AUG) :359-363
[9]   MOLECULAR-BEAM EPITAXY OF BI2SR2CUOX AND BI2SR2CA0.85SR0.15CU2OX ULTRA THIN-FILMS AT 300-DEGREES-C [J].
KAWAI, M ;
WATANABE, S ;
HANADA, T .
JOURNAL OF CRYSTAL GROWTH, 1991, 112 (04) :745-752
[10]   HYDROGEN ANALYZER BASED ON COULOMETRIC TITRATION USING PROTON CONDUCTION SOLID-ELECTROLYTE [J].
KURITA, N ;
FUKATSU, N ;
OHASHI, T .
JOURNAL OF THE JAPAN INSTITUTE OF METALS, 1994, 58 (07) :782-788