Molecular dynamics simulation of rutile TiO2 and potassium hexatitanate (K2Ti6O13) crystal

被引：0

作者：

Zhu, Y ^{[1
]}

Wang, J ^{[1
]}

Lu, XH ^{[1
]}

Wang, YR ^{[1
]}

Shi, J ^{[1
]}

机构：

[1] Nanjing Inst Chem Technol, Dept Chem Engn, Nanjing 210009, Peoples R China

来源：

CHINESE JOURNAL OF CHEMICAL ENGINEERING | 2003年 / 11卷 / 02期

关键词：

molecular dynamics; molecular simulation; titanium dioxide; rutile; potassium hexatitanate;

D O I：

暂无

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

This paper presents the results of molecular dynamics (MD) simulation on the rutile titanium dioxide and potassium hexatitanate (K(2)O(.)6TiO(2) or K2Ti6O13) crystal. The interaction of atoms is described by two-body central force interatomic potential, which includes Coulombic term, Gilbert-type repulsion term, van der Waals term and Morse-type potential. The optimized crystal structure of rutile TiO2 is in very good agreement with the experimental data in the literature. The present MD simulation also gives several physical properties, including volume thermal expansivity and elastic bulk modulus.

引用

页码：170 / 174

页数：5

共 50 条

[41] Effect of heat treatment on the crystal morphology of nanoscale rutile TiO2 powder [J].

Shao, YQ ;

Tang, D .

RARE METAL MATERIALS AND ENGINEERING, 1999, 28 (01) :22-25

[42] Effects of the crystal reduction state on the interaction of oxygen with rutile TiO2(110) [J].

Lira, Estephania ;

Huo, Peipei ;

Hansen, Jonas O. ;

Rieboldt, Felix ;

Bechstein, Ralf ;

Wei, Yinying ;

Streber, Regine ;

Porsgaard, Soeren ;

Li, Zheshen ;

Laegsgaard, Erik ;

Wendt, Stefan ;

Besenbacher, Flemming .

CATALYSIS TODAY, 2012, 182 (01) :25-38

[43] Multi-Theory Comparisons of Molecular Simulation Approaches to TiO2/H2O Interfacial Systems [J].

O'Carroll, Daire ;

English, Niall J. .

CRYSTALS, 2023, 13 (07)

[44] Deep-learning molecular dynamics simulation of pressure-driven transformation for bulk TiO2 [J].

Liu, Yu ;

Jiang, Zhen-Yi ;

Zhang, Xiao-Dong ;

Wang, Wen-Xuan ;

Zhang, Zhi-Yong .

CERAMICS INTERNATIONAL, 2024, 50 (20) :37900-37907

[45] Reply to "Comment on 'Structure and dynamics of liquid water on rutile TiO2(110)' " [J].

Liu, Li-Min ;

Zhang, C. ;

Thornton, G. ;

Michaelides, A. .

PHYSICAL REVIEW B, 2012, 85 (16)

[46] Hydrothermal synthesis of rutile TiO2 nanotubes film on Ti foil for photocatalytic degradation [J].

Sun, Y. ;

Qian, J. ;

Zhao, Q. R. ;

Yang, S. S. ;

Yang, Y. ;

Zhao, Q. .

DIGEST JOURNAL OF NANOMATERIALS AND BIOSTRUCTURES, 2021, 16 (02) :579-584

[47] Determining the volume thermal expansion coefficient of TiO2 nanoparticle by molecular dynamics simulation [J].

Mashreghi, A. .

COMPUTATIONAL MATERIALS SCIENCE, 2012, 62 :60-64

[48] Molecular dynamics simulation investigation on thermal stability and repetitive tensile performance of TiO2 [J].

Dai, Yuehua ;

Chu, Xiaoyan ;

Gao, Fengyu .

MATERIALS RESEARCH EXPRESS, 2019, 6 (08)

[49] Synthesis, characterization, and electrical studies on Cu-doped K2Ti6O13 lead-free ceramics: Role of defect associate dipoles [J].

Vikram, Satyendra V. ;

Phase, D. M. ;

Chandel, Vishal S. .

JOURNAL OF ALLOYS AND COMPOUNDS, 2010, 489 (02) :700-707

[50] Characterization of radiation damage in TiO2 using molecular dynamics simulations [J].

Cowen, Benjamin J. ;

El-Genk, Mohamed S. .

MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2018, 26 (08)

← 1 2 3 4 5 →