First-Principles Calculation of Intermetallics on Novel Anode Materials

Abstract:

Our team proposes the design concept of layered composite electrode materials. Change the single substrate of traditional electrode material by using thermal pressing diffusion welding to synthesize sandwich structure electrode substrate of titanium cladding aluminum. Only Al₃Ti phase is obtained in the composite interface. First-principles calculations have been used to calculate the formation enthalpy and binding energies, and the respective order of their value are as follows: AlTi₃2Ti3Ti,AlTi₃2Ti3Ti. AlTi₃ near Fermi surface is zero and it has good conductivity. It has the strongest bonding capability and stability. Practical application of this new anode in the field of hydrometallurgy has good conductivity, strong adaptability.

• Periodical: Advanced Materials Research (Volume 815)
• Pages: 73-79
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.815.73
• Online since: October 2013
• Authors: Jin Zhang, Pei Xian Zhu, Sheng Gang Zhou, Jia Xin Guo
• Keywords: Composite Material, Diffusion Sintering with Pressing in Vacuum, First-Principles Calculation, Intermetallic Compound, Sandwich Structure

References

[1] Yao-Hong Hu, Li-Ge Chen: Application of dimensionally stable anode. Journal of Electroplating & Finishing, 22(2003), pp.58-59.

[2] Zhao-Xian Zhang: Ti Electrode Engineering(Metallurgical Industry Press , Beijing 2003).

[3] Ji Hong, De-Rui Zhou, Yu-Hong Zhou: Effect of Doping CeO2 on Electro catalysis of Titanium Based RuO2-SnO2 Anodes. Chinese Rare Earths, 25(2004), pp.38-40.

[4] Hu J M, Meng H M, Zhang J Q, etal: Degradation mechanism of long service life Ti/IrO2-Ta2O5 oxide anodes in suiphuric acid . Corrosion Science, 44(2002), p.1655.

DOI: 10.1016/s0010-938x(01)00165-2

[5] Kang-Ning Chen: Chlor-alkali Industry, 10(1987), pp.4-9.

[6] Ping-Ying Tang, Bi-Yu Tang, Xu-Ping Su: First-principles studies of typical long-period superstructures Al5Ti3, h-Al2Ti and r-Al2Ti in Al-rich TiAl alloys. Computational Materials Science, 50(2011), pp.1467-1476.

DOI: 10.1016/j.commatsci.2010.12.001

[7] Chen Lv, Peng Ping, Ya-Li Han: A comparison on basic physical properties of L10-TiAl calculated by first-principles methods. Materials Science&Technology, 15(2007), pp.47-51.

[8] Hong-Zhi Fu: The investigation of the TiAl based Co2 TiAl alloy by first principle calculations. PhD Thesis. Sichuan University, China (2007).

[9] Shi-Yu Liu: Titanium and titanium aluminium intermetallic compounds oxidation first principles study. MSC Thesis. Capital Normal University, China (2007).

[10] Chen Lv: On the Calculation of Physical Properties of TiAl Alloy by the First-principle Method. Changsha Aeronautical Vocational and Technical College Journal, 4(2004), pp.63-68.

[11] Wu Di: Studying basic physical properties of TiAl alloy by first-principles. Journal of Shenyang Institute of Aeronautical Engineering, 25(2008), pp.80-83.