Overview of AACSD

Atomistic Analyzer for crystal structure and defects (AACSD) is an efficient open source command-line program for the post-analysis of atomic configurations generated by various atomistic simulation codes. It is designed by Mr. Z. R. Liu and Prof. R. F. Zhang at Beihang University.
Functionalities:
The program has implemented the following methods1) the excess potential energy (EPE), 2) the central symmetry parameter (CSP) with modified version, 3) the common neighbor analysis (CNA) with adaptive version, 4) the common neighborhood parameter (CNP), 5) the bond angle analysis (BAA), 6) the neighbor distance analysis (NDA), 7) the orientation imaging map (OIM) , 8) the local crystallographic order (LCO),9) ...etc.
Requirements,
AACSD runs on LINUX, MAC and Windows operating systems. Its compilation needs free or commercial C++ compiler, but the compiled version for each operating system are provided in easy use. It is contributed free of charge for non-commercial users (will be released soon).

Basic syntax of AACSD

The typical command lines of AACSD for each functionality looks like: 

>>AACSD <input> <output> <epe> [Er1 Er2…] 

>>AACSD <input> <output> <cna> [rminc1 rmaxc1 rminc2 rmaxc2…] 

>>AACSD <input> <output> <csp> [CN1 CN2…] 

>>AACSD <input> <output> <cnp> [rc1 rc2…] 

>>AACSD <input> <output> <baa> 

>>AACSD <input> <output> <nda> [pattern1 pattern2...] 

>>AACSD <input> <output> <oim> [cspc] [RD] [rc1 rc2…] 

>>AACSD <input> <output> <lco> [cspc] [RD] [rc1 rc2…]

Theoretical background of AACSD

1) Z. R. Liu and R. F. Zhang. AACSD: Atomistic Analyzer for crystal structure and defects, in preparation.
More details can be found at https://sites.google.com/site/aacsd2016/

Collaborative large scale MD simulation code that is inherited from the originally developed SPaSM (Scalable Parallel Short-range Molecular dynamics) code in Los Alamos National Lab. (only internal). With the trillion atom simulation it should honor the father of the SPaSM code [1] [2], Peter S. Lomdahl, who together with his student Dave Beazley first initiated and spearheaded SPaSM in the early 1990s, at that time the SPaSM code was successfully used to simulate millions of atoms addressing impact and crack propagation phenomena in solids.

[1] D. M. Beazley and P. S. Lomdahl, Parallel Computing 20, 173 (1994)

[2] D. M. Beazley and P. S. Lomdahl, Comput. Phys. 11, 230 (1997).

In our later development with guidance of Dr. Germann, we have accomplished more functionalities into the original SPaSM code, e.g. various mechanical loading mode via equilibrium MS/MD scheme, an automatic atomistic analysis and visulization kit for large scale simulation including crystal defects and crystallite orientation, and a built-in atomistic modelling for nanostructured polycrystals and nanocomposites. Nevertheless, we would like to inherit the abbreviation "SPaSM Simulator" for historical and respectful reasons. Note that the largest shock wave simulation was performed by original SPaSM code in 2008 at Los Alamos National lab. trillion (10^12) atoms by Tim C. Germann.

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

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”.

Functionals:
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. 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.

More details can be found at http://miedemacalc.weebly.com/  or https://sites.google.com/site/miedemacalc/

Please send the registration form to miedemacalc@hotmail.com to get Miedema Calculator