Acta Metallurgica Sinica (English Letters) >
Valence bond structure of Ta-W alloys
Received date: 2008-09-09
Revised date: 2008-12-09
Online published: 2009-10-10
The valence bond structure of substitutional BCC based Ta-W alloys is studied using characteristic crystal (CC) theory. This theory is based on cluster statistics of random alloys. By studying the correlativity between energy and volume of the CC in Ta-W alloys, the valence bond structure of CC is determined by the energy and shape method. Then, following additive law of CC, the valence bond structure of Ta-W alloys is calculated. It is found that the outer shell valence electronic distribution of Ta-W alloys shows a continuous change in the whole composition range. The covalent electrons ec(dc, sc, and pc) increase, whereas near free electrons ef decrease with increasing W concentration. The bond length and single-bond radius decrease, whereas bond energy and bond valence increase with increasing W concentration. The mechanism of solid solution strengthening of Ta-W alloys is analyzed based on their valence bond structure.
Key words： Valence bond structure; Ta-W alloys
Xiaobo LI , Youqing XIE . Valence bond structure of Ta-W alloys[J]. Acta Metallurgica Sinica (English Letters), 2009 , 22(4) : 275 -283 . DOI: 10.1016/S1006-7191(08)60099-X
[1] L. Pauling, The Nature of the Chemical Bond (Cornell University Press, Ithaca, 1960) p.385
[2] N. Engel, Powder Met Bull 7 (1954) 8.
[3] L. Brewer, Science 161 (1968) 115.
[4] L. Brewer, J Phase Equilibria 5 (1993) 563.
[5] S. Raju, E. Mohandsa and V.S. Raghunathan, Mater Trans 3 (1996) 195.
[6] R.L. Zhang, The Empirical Electron Theory of Solids and Molecules (Jilin Science and Technology Press, Changchun,1993) p.11.
[7] Y. He and Y.Q. Xie, J Central South Univ Technol 1 (2000) 7.
[8] Y.J. Gao, Z.H. Chen, P.Y. Huang and X.P. Zhong, Trans Nonferrous Met Soc China 1 (1998) 20.
[9] Y.Q. Xie, Y.P. Deng and X.B. Liu, Trans Nonferrous Met Soc China 13 (2003) 1102.
[10] X.B. Li, Y.Q. Xie, Y.Z. Nie and H.J. Peng, Physica B393 (2007) 119.
[11] X.B. Li, Y.Q. Xie, Y.Z. Nie and H.J. Peng, Physica B394 (2007) 27.
[12] W. Kock and P. Paschen, J Met 41 (1989) 33.
[13] Y.Q. Xie, Metallic Materials Systematic Science (Central South University of Technology Press, Changsha, 1998) p.25.
[14] Y.Q. Xie, Science in China Ser. E2 (1998) 146.
[15] Y.Q. Xie, Science in China Ser. E2 (1998) 157.
[16] Y.Q. Xie, Science in China Ser. E3 (1998) 225.
[17] Y.Q. Xie and X.D. Zhang, Science in China Ser. E4 (1998) 348.
[18] Y.Q. Xie, X.B. Liu and K. Peng, Physica B353 (2004) 15.
[19] Y.Q. Xie and X.B. Liu, Physica B344 (2004)5.
[20] Y.Q. Xie, H.J. Peng, X.B. Li, X.B. Liu and K. Peng, Physica B36 (2005) 1.
[21] Y.Q. Xie, H.J. Tao, H.J. Peng, X.B. Li, X.B. Liu and K.Peng, Physica B366 (2005) 17.
[22] X.B. Li, Y.Q. Xie, Y.Z. Nie and H.J. Peng, Physica B391 (2007) 249.
[23] C. Kittel,Introduction to Solid State Physics (7th edition) (John Wiley & Sons Inc., New York, 1996) p.57.
[24] L. Kaufman, CALPHAD 3 (1991) 243.
[25] P. E. A. Turchi, A. Gonis, V. Drchal and J.Kudrnovsky, Phys Rev B64 (2001) 085112-1.
[26] L. Kaufman, P.E.A. Turchi, W.M. Huang and Z.K. Liu, CALPHAD 25 (2001) 419.
[27] P.E.A. Turchi, V. Drchal, J. Kudrnovsky, C. Colinet, L.Kaufman and Z.K. Liu, Phys Rev B71 (2005) 094206-1.
[28] W.B. Pearson, A Handbook of Lattice Spacings and Structures of Metals and Alloys (Pergmon Press, London, 1958)p.885.
[29] R. Krishnan, S.P. Garg and N. Krishnamurthy, J Alloy Phase Diagrams 3 (1987) 1.
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