Thermodynamic modeling by Miedema Calculator
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26 Dec 2010 Comments Off on Miedema Calculator
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Thermodynamic modeling by Miedema Calculator
Please send e.mail to zrftum@hotmail.com to get Pass
23 Oct 2009 Comments Off on Theoretical background of formation enthalpy of amorphous phase
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06 Apr 2009 Comments Off on Theoretical background of formation enthalpy of statistical solid solution
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27 Mar 2009 Comments Off on Notices to the applications of Miedema’s model
It is pleased that some people would like to use Miedema’s model to calculate the formation enthalpy. However, notices must be announced to avoid the misunderstanding of Miedema’s theory. For example, some researchers may make the following mistakes when applying the Miedema’s model
1) “the proposed extension to Miedema’s model lacks symmetry for the interchange of metals, whereas Miedema’s model does.” [M1] This is an incorrect understanding to Miedema’s theory because, such the symmetry is also not shown in the original Miedema’s model, and the asymmetry is an important physical feature of Miedema’s model [M2]. Please refer to the following comparison,
2) If one didn’t notice the absolute (“| |”) symbol in the Eq. (2) below, one may get problem which is simply due to the incorrect application of the formulae (1) and (2) [M1] [M2]. The clarification is given below for your attention:
3) In addition, to be noticed is the composition dependence must be kept in mind, i.e. the solute concerntration must be used to avoid confusing, and accordingly must be the solute related quantity.
4) Notice that the proposed atomic size difference factor S(c) in [M2][M3] should be corrected as (i.e. using mole concentration cA or cB to replace surface concentration of csA and csB) to get consistent values. Surface concentrations are used for the calculation of f(c) factor. However, atomic size difference factor may be adopted in different forms to improve the statistical agreement with experimental values. In such case the surface concentration may be used for comparison.
More clarification can be found in Ref. [M1][M2] [M3]
[M1] X.Q. Chen, R. Podloucky, P. Rogl, and W. Wolf, Appl. Phys. Lett. 86 (2005) 216103.
[M2] R.F. Zhang, B.X. Liu, Applied Physics Letters 86/21 (2005) 216104.
[M3] R.F. Zhang, S. H. Sheng, and B.X. Liu, Chem. Phys. Lett. 442 (2007) 511–514
13 Mar 2009 Comments Off on Theoretical background of Standard formation enthalpy
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Concerning the physical meaning of the other parameters, the readers are referred to some previously published papers [4–8].
[1] D. de Fontaine, in: F. Seitz, D. Turnbull (Eds.), Solid State Physics, vol. 47, Academic, New York, 1994.
[2] S. Curtarolo, D. Morgan, G. Ceder, CALPHAD 29 (2005) 163, and references therein.
[3] P. Villars, in: J.H. Westbrook, R.L. Fleischer (Eds.), Intermetallic Compounds: Principles and Applications, vol. 1, John Wiley & Sons ltd, London, 1995, p. 227.
[4] A.R. Miedema, P.F. de Chatel, in: L.D. Bennet (Ed.), Proc. Symposium Theory of Alloy Phase Formation, American Society for Metals, New Orleans, 1979.
[5] A.R. Miedema, P.F. de Chatel, F.R. de Boer, Physica 100 (1980) 1.
[6] A.R. Miedema, A.K. Niessen, F.R. de Boer, R. Boom, W.C.M. Matten, Cohesion in Metals: Transition Metal Alloys, North- Holland, Amsterdam, 1989.
[7] H. Bakker, Enthalpies in Alloys: Miedema’s Semi-Empirical Model, Trans Tech Publications, Zurich, 1998.
[8] R.F. Zhang, B.X. Liu, Appl. Phys. Lett. 81 (2002) 1219; R.F. Zhang, B.X. Liu, Appl. Phys. Lett. 86 (2005) 216104; R.F. Zhang, B.X. Liu, Phil. Mag. Lett. 85 (2005) 283.
[9] J.W. Wang, Q.T. Guo, O.J. Kleppa, J. Alloy. Compd. 313 (2000) 77.
[10] Q.T. Guo, O.J. Kleppa, J. Alloy. Compd. 321 (2001) 169.
[11] S.V. Meschel, O.J. Kleppa, J. Alloy. Compd. 350 (2003) 205;S.V. Meschel, O.J. Kleppa, J. Alloy. Compd. 363 (2004) 237;S.V. Meschel, O.J. Kleppa, J. Alloy. Compd. 388 (2005) 91;S.V. Meschel, O.J. Kleppa, J. Alloy. Compd. 416 (2006) 93;S.V. Meschel, O.J. Kleppa, J. Alloy. Compd. 415 (2006) 143.
[12] J.H. Zhu, C.T. Liu, L.M. Pike, P.K. Liaw, Intermetallics 10 (2002) 579.
[13] S. Curtarolo, D. Morgan, K. Persson, J. Rodgers, G. Ceder, Phys. Rev. Lett. 91 (2003) 135503.
[14] D. Morgan, G. Ceder, S. Curtarolo, Mater. Sci. Technol. 16 (2005) 296.
[15] R.F. Zhang, S. H. Sheng, and B.X. Liu, Chem. Phys. Lett. 442 (2007) 511–514.
11 Mar 2009 Comments Off on Comparisons of ab initio, ZSL and Experiments
10 Mar 2009 Comments Off on Comparison of ab initio and ZSL model
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10 Mar 2009 Comments Off on Comparision of Miedema and ZSL Model
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10 Mar 2009 Comments Off on Miedema Calculator LICENSE
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2——-> [2] R.F. Zhang, and B.X. Liu, Applied Physics Letters 81, 1219 (2002).
3——-> [3] R.F. Zhang, and B.X. Liu, Philosophical Magazine Letters, 85 (2005) 283.
4——-> [4] R.F. Zhang, S.H. Sheng, and B.X. Liu, Chemical Physics Letters 442, 511 (2007).
3) You should not redistribute any copy of the distributed files unless you have a written permission from us.
10 Mar 2009 Comments Off on User Guide of Miedema Calculator
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