Miedema Calculator

A thermodynamic software for predicting formation enthalpy of alloy within framework of Miedema’s Theory 

Introduction:

Miedema Calculator is a user-interface program, which is designed and organized by Dr. R. F. Zhang et al., for calculating the formation enthalpy (energy) of alloy based on the Miedema’s theory and its derived models by Zhang et al. The name of the software comes from the name of the famous scientist Andries Miedema. In memory of his great contribution to the empirical thermodynamical model of cohesion in metals, we name this software as “Miedema Calculator”.

Functionalities:

1) Display and compare the model parameters of elements;

2) Perform the calculation of formation enthalpy of binary transition metal compound;

3) Perform the calculation of formation enthalpy of ternary transition metal compound based on various geometrical models;

4) Calculate the atomic size difference factor.

5) Calculate the Gamma parameter and the interfacial enthalpy of binary alloy system.

6) Calculate the chemical formation enthalpy, elastic mismatch enthalpy and structural formation enthalpy in solid solution.

7) Calculate the chemical formation enthalpy and topological formation enthalpy in amorphous alloy.

8) Calculate the volume change during alloying.

9) Periodic table of physical, thermodynamic and mechanical properties of elements.

Requirements:

Miedema Calculator runs on Windows. The best choice to run Miedema Calculator is the screen resolution of 1024*768. It is contributed free of charge for non-commercial users. This software is copyrighted under docket number: 2016SR366593. The current version 4.0 is valid for binary transition metal alloy system and alloy systems consisted of at least one transition metal! The application to alloying with two non-transitional metals and polyvalence elements like N, B, C, etc must be with caution.

References:

1) R. F. Zhang, S. H. Zhang, Z. J. He, J. Jing, and S. H. Sheng. Miedema Calculator: A thermodynamic platform for predicting formation enthalpies of alloys within framework of Miedema’s theory, Computer Physics Communications 209, 58 (2016). 

2) R. F. Zhang and K. Rajan. Statistically Based Assessment of Formation Enthalpy for Intermetallic Compound, Chemical Physics Letters 612, 177 (2014).

3) R. F. Zhang, S. H. Sheng and B. X. Liu. Predicting the formation enthalpies of binary intermetallic compounds, Chemical Physics Letter 442, 511 (2007).

4) R. F. Zhang and B. X. Liu. Proposed model for calculating the standard formation enthalpy of binary transition-metal systems. Applied Physics Letters 81, 1219 (2002). 

Deposit link:

Link to website: http://micid.top/software/miedema or https://github.com/zrfcms/MiedCalc  

https://drive.google.com/file/d/1Gx30bd33_Fa5O3mTbyZ4b_HkLoYcpekV/view?usp=sharing

Please send the registration form to zrfcms@buaa.edu.cn to get password for Miedema Calculator