Titanium diboride was calculated by the density function and discrete variational (DFT-DVM) method to study the relation between structure and properties.Titanium and its first-nearest boron atoms form a strong covalent bond,so TiB2 has high melting point,hardness and chemical stability.Titanium atom releases two electrons to form Ti2+ ions,and a boron atom gets one electron to come into B- ion.B- takes the sp2 hybrid and forms σ bonds to link other boron atoms in the same layer.The other one 2pz orbital of every B- ion in the same layer interacts each other to form the π molecular orbital,so TiB2 has fine electrical property.The calculated density of state is close to the result of XPS experiment of TiB2.Mainly Ti3d and B2p atomic orbitals contribute the total DOS near the Fermi level.
参考文献
| [1] | Sanchez J.M.;Azcona I. .Mechanical properties of titanium diboride based cermets[J].Boletin de la Sociedad Espanola de Ceramica y Vidrio,2000(3):251-254. |
| [2] | June-Ho Park;Young-Hag Koh;Hyoun-Ee Kim;Cheol Senong Hwang;Eul Son Kang .Densification and mechanical properties of titanium diboride with silicon nitride as a sintering aid[J].Journal of the American Ceramic Society,1999(11):3037-3042. |
| [3] | Barandika M G;Echeberria J J;Sanchez J M;Castro F .Consolidation,Microstructure,and Mechanical Properties of a TiB2-Ni3Al Composites[J].Materials Research Bulletin,1999,34(01):53-61. |
| [4] | Ji Jia-ming;Zhou Fei;LI Zhong hua et al.Electron Theory Studies on Structure and Properties for TiB2 and ZrB2 Phases[J].The Chinese Journal of Nonferrous Metals,2000,10(03):358-360. |
| [5] | Xiao Shen-Xiou;Wang Cong-yu;Chen Tian Lang.The Method of DensityFunction and Discrete Variation Used in Chemistry and Material Physics[M].北京:科学出版社,1998 |
| [6] | MIN Xin-min,HONG Han-lie,AN Ji-ming,Nan Ce-Wen.Structure and Chemical Bond of Thermoelectric Ce-Co-Sb Skutterudites[J].武汉理工大学学报(材料科学版)英,2001(01):10-13. |
| [7] | Min Xin-min;Hong Han-lie;An Ji-ming .Quantum Chemistry Calculation on the Interaction between Kaolinite and Gold[J].Journal Wuhan Univ Tech-Mat Sci Ed,2001,16(14):58-61. |
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