## [MatSQ Tip] Module Utilization Tip: Antiphase boundary energy (Calphad)

2020-10-20 16:52:44

Antiphase boundary is one of the fault planes presented by dislocation slip during plastic deformation in fcc-based ordered structure (i.e. L12, L10).

Accordingly, the formation energy of the antiphase boundary can be a measure for evaluating the degree of plastic deformation.

The antiphase boundary energy is experimentally estimated from TEM measurements.

In the aspect of computational science, it can be calculated by using atomistic simulations (DFT, MD)[1] and thermodynamic calculations[2].

Recently, the new 'Antiphase boundary energy' template was added to the 'Calphad' module.

This 'Antiphase boundary energy' template is only for calculating the antiphase boundary energy of the (111) plane in Ni-base alloys containing Ni3Al precipitation.

In this module tip, we'll learn about how to obtain antiphase boundary energy using the 'Antiphase boundary energy' template with an example video.

The Procedure for using Antiphase Boundary Energy Template

Step 1. Select the elements of the system.

Step 2. Select the database which describes the system.

Step 3. Set the initial conditions to obtain the stacking fault energy for each temperature.

At the ‘Element,’ determine the ratio of the Major element and other elements.
At the ‘Properties,’ enter the last heat treatment temperature of experiment and select the Mol or Weight.

Next, you should determine the temperature range (TBegin, TFinal) to obtain antiphase boundary energy for each temperature section.

After finishing the setting, set the 'Job name' and click the 'Start Job!' button to start the calculation.

You can obtain the following data.

By using the antiphase boundary energy template of the MatSQ Calphad module, you can easily obtain antiphase boundary energy data with just a few clicks.

Example video

>Webinar
MatSQ 103: Calphad with Materials Square

>Documentation

[1] M. Chandran, S.K. Sondhi, First-principle calculation of APB energy in Ni-based binary and ternary alloys, Model. Simul. Mater. Sci. Eng. 19 (2011) 025008.
[2] A. Miodownik, N. Saunders, The calculation of APB energies in L12 compounds using a thermodynamic database, in: P. Nash, B. Sundman (Eds.), Appl. Thermodyn. Sythesis Process. Mater., The Minerals, Metals & Materials Society, 1995: pp. 91–104.

Materials Square