Electronic Structure and Structural Properties of Ti_4AlN_3 Investigated by Ab initio Calculations(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)

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概要

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• The crystal structure, electronic structure and chemical bonding of Ti4AlN3 have been investigated by ab initio pseudopotential calculations. The equilibrium lattice parameters, atomic positions in the unit cell and bond lengths have been obtained by minimizing the total energy. The differences between the calculated and measured lattice constants are generally less than 1%. The electronic structure of Ti4AlN3 shows a metallic-like character and the 3d states of Ti dominate its electronic conductivity. The chemical bonding in Ti_4AlN_3 is an anisotropic metallic-covalent-ionic character. Ti_<I,II> and N atoms form strong covalent ionic bond in the Ti_<II>-N_<II>-Ti_I-N_I-Ti_I-N_<II>-Ti_<II>-Al unit chain, while the bonding between Ti_<II> and Al is relatively weak. The strong covalent and ionic bonding in Ti_4AlN_3 is responsible for its high modulus and strength, while the metallic bonding results in its metallic properties. This kind of anisotropic bonding character results in the anisotropic properties of Ti_4AlN_3.

• 社団法人日本物理学会の論文
• 2002-05-15

著者

• Sun Zhimei

  High-performance Ceramic Division Shenyang National Laboratory For Material Science Institute Of Met

• ZHOU Yanchun

  High-performance Ceramic Division, Shenyang National Laboratory for Material Science, Institute of M

• Zhou Y

  High-performance Ceramic Division Shenyang National Laboratory For Material Science Institute Of Metal Research Chinese Academy Of Sciences

関連論文

• Electronic Structure and Structural Properties of Ti_4AlN_3 Investigated by Ab initio Calculations(Condensed Matter : Electronic Structure, Electrical, Magnetic and Optical Properties)

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