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
来源：
CHINESE PHYSICS LETTERS | 2010年 / 27卷 / 02期
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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