(1) ADESH 3.0:
Atomistic DEfect Simulation Handler
Coming soon: ADESH for Windows XP
Calculate atomistic configurations of any material and defect. Calculate energy of your materials and defects with appropriate interatomic potentials. Minimize the energy of the configurations with numerical techniques (Static, Monte-Carlo, Simulated Annealing, Swap, Random Walk). Investigate nucleation of defects by establishing a link between processing parameters (temperature, pressure, time etc.) and the nucleation. Observe evolution of defect nucleation with "ANIMATION" utility.
(2)LAD (Lattice and Defect Maker)
Coming soon: LAD for Windows XP
LAD Includes many standard features of ADESH. It constructs lattices and defects of your choice. Excellent quick atomistic tool for teaching and reference for $200/-
(3) ADD ON Programs:
(1) MOTION (Animation Utility), (2) MIGRATE (Activation Energy Barrier and Intermediate Configurations), (3) PROBPD (Yield Stress of a Dislocation and Segregation of Alloying Elements) etc.
(4) Customer Support
FAQ: Q & A about ADESH and CASA
ALSO: Contact us if you need help with calculating energy for a new material.

ADESH 3.0

ADESH 3.0 is available. Please contact us (Tel: 845 - 226 - 1925 OR anjali@casaengineering.com) to obtain your registered copy.

ADESH 3.0 has many new exciting options. Many options in ADESH 2.1 are enhanced and the bugs are taken out. The energy reduction is smooth with some extra factors.
It can perform animations of relaxing configurations. All fourteen Bravais lattices are now used so you can calculate any material of your choice. Choose any element from the periodic table and make the combinations.

Calculate energies of ionic crystals with 'CASA's potential functions'. Additional facility is that our customers will receive continued support as we will provide the preliminary potential functions and parameters for most materials of your choice.

ADESH 3.0 performs same calculations as ADESH 2.1 with following enhancements:

• You can use mouse with ADESH 3.0.
• User can set different defaults by saving them and then reading them back in later. After using ADESH for your project, save your setup by using {File [File Setup]} then use {File [Get Setup]} to read your set up in. This option saves a lot of time when you need to log in and out of ADESH. Save the setup every hour or so. The option {File [Save As]} saves the data file with atom coordinates and atom type.
• You can also save your customized Unit Cell by using {U. Cell [User Defined]} and then {U. Cell [Save]}. When you work with big unit cells like YBCO (with 13 atoms per unit cell), this feature is very useful and saves time.
• Monte Carlo energy plot is extended to last 500 iterations in ADESH 3.0.

LAD (Lattice and Defect Maker)

New product from CASA Engineering. LAD makes atomistic cells of your choice. Entire periodic table is included and user can make a customized Unit Cell. User can also include defects in the cell and observe atomistic core configurations of defects. Excellent tool for teaching and quick reference constructions of atomic cells and core configurations of defects.
The price is $199/- for a single copy.

ADD-ON Programs

Some add on program are also supplied with ADESH 3.0.
(1) MOTION: Animation utility to observe evolving configurations during relaxation or energy minimization. Simply say "YES" to the option "LOG FILE" while relaxing the configurations. Then use the resulting log file to observe the animation with MOTION program.

(2) MIGRATE: Calculate activation energy for migration of a vacancy in a cell. This also works for tracking movements of alloying elements. Ever wonder how the activation energy for migration of a vacancy would change with strain or strain gradient in the film, or near a free surface, or near a dislocation, or near a grain boundary? Well, speculate no more. You can actually calculate these values and include them in your models to chart the movements of vacancies and alloying elements in materials.

(3) PROBDIST: Probabilistic distribution of alloying elements (or impurities) near a dislocation is calculated. A break away stress due to this "atmosphere" of impurities is also calculated. Investigate the yield behaviour of your material with this tool.

(4) EVSLNR: Calculate and plot Energy vS ln(R) plot for your dislocations. It is a useful tool to verify calculated configurations pf dislocations and compare them with the continuum theory observations. The slope of the straight line gives a constant value specific to your material (depends on the Burgers vector, Shear modulus and Poisson's ratio).

A Note to Our Current Customers

As mentioned above, the new version of ADESH 3.0 is available.
The energy reductions are smoother, you can print the graphics to HP or HP compatible printers (just press 'p' when you get your graphics up and have the printer connected and turned on). The potential functions are more flexible and we can design the parameters for a material of your choice. This is a very useful service we provide for our customers. It is free in most cases. It should save you precious resources. Please contact us to find details.
There is a new animation utility "MOTION" in this new version that lets you look at the relaxing structures.
We could look at the migration of a 90 degree dislocation in silicon and calculate the energy for migration. We have many new exciting observations to report. You can look at the file SID90MVE.LOG that was supplied with your copy of ADESH 3.0. Run "MOTION" and read in SID90MVE.LOG. Change Z-Min and Z-Max to -3 and +3 resp. and press "A". You will see migration of the 90 degree dislocation in Silicon along with all intermediate configurations. Have fun!

Read the projects.
Please contact Anjali Nandedkar if you want to discuss any topic.

If you need help with the new material that you are working with, contact us. We now have the ability to design potential functions and parameters for new materials. We will be happy to work with you and get you started with your project.
Currently, we are working with the following materials:
NaCl, ZrO2, Zr, GaN, Ga, KNbO3, LaAlO3, Nickel Superalloys.

Remember if it is going to take you a few days to do the programming and obtain the results, you are better off letting us do it instead.

Questions? Comments? Suggestions?
Please Contact Anjali Nandedkar at CASA Engineering

Contact: info@casaengineering.com Anjali Nandedkar, Ph. D. CASA Engineering (Center for Academic and Scholastic Achievement) 15 Dartantra Drive, Hopewell Junction, NY 12533, U.S.A Tel.:845 - 226 - 1925 FAX: 845 - 223 - 6383 Inside USA call toll free: 1-800-641-2272 (1-800-641-CASA)

To Order: To place an order by a credit card, (Visa, Master Card, Discover, American Express), CALL Toll Free (Inside USA) 1-800-641-2272 (1-800-641-CASA) From outside USA, call Tel.:845 - 226 - 1925 OR Print and FAX a form (click below) with credit card information (or print and mail the form with a check) Order Form (Atomistic Software) FAX #: 845 - 223 - 6383 OR FAX a purchase order to: 845 - 223 - 6383

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