The Molecular Orbital Approach to Titanium Alloy Design

Abstract:

Article Preview

The molecular orbital approach to alloy design is reviewed in this paper. This approachis based on the electronic structure calculations by the DV-Xα cluster method. New alloyingparameters are obtained for the first time by the calculations of titanium alloys and used for theprediction of phase stability and alloy properties. For example, it is shown that any titanium alloycan be classified into either the α, or α+β, or β type from the alloy composition by using the newalloying parameters. The corrosion resistance is also treatable along this approach. This theoreticalapproach is useful for the practical design of biomedical titanium alloys.

Info:

Periodical:

Edited by:

Huiping Tang, Ma Qian, Yong Liu, Peng Cao and Gang Chen

Pages:

217-223

Citation:

M. Morinaga "The Molecular Orbital Approach to Titanium Alloy Design", Key Engineering Materials, Vol. 770, pp. 217-223, 2018

Online since:

May 2018

Export:

Price:

$38.00

[1] M. Morinaga, Alloy Design Based on Molecular Orbital Method, Materials Transactions 57(3) (2016) 213-226.

[2] H. Adachi, M. Tsukada, C. Satoko, Discrete Variational Xa Calculations. 1. Application to Metal Clusters, J. Phys. Soc. Jpn. 45 (1978) 875-883.

[3] M. Morinaga, N. Yukawa, H. Adachi, Alloying Effect on the Electronic Structure of Ni3Al(g'), J. Phys. Soc. Jpn. 53 (1984) 653-663.

[4] M. Morinaga, N. Yukawa, and H. Adachi: Electronic Structure and Phase Stability of Titanium Alloys, Tetsu-to Hagane, 72 (1986) 555-562 (in Japanese).

[5] M. Morinaga, N. Yukawa, T. Maya, K. Sone, H. Adachi, Theoretical Design of Titanium Alloys, Proc. Sixth World Conf. on Titanium, Cannes, France, June 6-9, 1988, Société Française de Métallurgie, Paris, 1988, pp.1601-1606.

[6] M. Morinaga, M. Kato, T. Kimura, M. Fukumoto, I. Harada, K. Kubo, Theoretical Design of β-Type Titanium Alloys, Proc. Seventh World Conference on Titanium, San Diego, California, June 29-July 2, 1992, TMS, Warrendale, Pennsylvania, 1992, pp.217-224.

[7] R. S. Mulliken, Electronic Population Analysis on LCAO-MO Molecular Wave Function. 1 and 2, Overlap Populations, Bond Orders and Covalent Bond Energies, J. Chem. Phys. 23(10) (1955) 1833-1840, and 1841-1846.

[8] M. Morishita, Y. Ashida, M. Chikuda, M. Morinaga, N. Yukawa, H. Adachi, Active Corrosion Rate for Ti-based Alloys in Aqueous Corrosion and Its Correlation with the Bond Order Obtained by Electron Theory, ISIJ International 31 (1991) 890-896.

[9] M. Morishita, M. Chikuda, Y. Ashida, M. Morinaga, N. Yukawa, H. Adachi, Electronic States of the Cathodes of Titanium-based Alloys in Aqueous Corrosion, Mater. Trans. JIM 32 (1991) 264-271.

[10] Y. Okazaki, A. Ito, T. Tateishi, Y. Ito, Effect of Alloying Elements on Anodic Polarization Properties of Titanium Alloys in Acidic Solutions, Mater. Trans. JIM 35 (1994), 58-66.

[11] M. Semlitsch, F. Stab, H. Webber, Titanium-Aluminium-Niobium Alloy, Development for Biocompatible, High Strength Surgical Implants, Biomed. Tech. 30 (1985) 334-339.

[12] D. Kuroda, M. Niinomi M. Morinaga, Y. Kato, T. Yashiro, Design and Mechanical Properties of New b Type Titanium Alloys for Implant Materials, Materials Science and Engineering A 243 (1998) 244-249.

[13] T. Saito, T. Furuta, J. H. Hwang, S. Kuramoto, K. Nishino, N. Suzuki et al., Multifunctional Alloys Obtained via a Dislocation-free Plastic Deformation Mechanism, Science 300 (2003) 464-467.

[14] M. Abdel-Hady, K. Hinoshita, M. Morinaga, General Approach to Phase Stability and Elastic Properties of b-type Ti-alloys Using Electronic Parameters, Scripta Materialia 55 (2006) 477-480.

[15] M. Morinaga, Y. Murata, H. Yukawa, Molecular Orbital Approach to Alloy Design, in: G. Bozzolo, R. D. Noebe and P. B. Abel (Eds.), Applied Computational Materials Modeling-Theory, Simulation and Experiment-, Springer, New York, 2007, pp.255-306.

[16] M. Morinaga, The Molecular Orbital Approach and its Application to Biomedical Titanium Alloy Design, in : F. H. Froes and Ma Qian (Eds.),Titanium for Medical and Dental Applications: A review of all aspects of titanium use in the medical and dental industries, Elsevier, New York, 2018, in press.

Fetching data from Crossref.
This may take some time to load.