LAB REPORT - 4

DATA ANALYSIS USING CONVEX HULL

Name: Amirthan Arul
Roll: 210005005
Objective:
Construct a convex hull based on the energy vs. composition scatter plot of a binary
system.
Theory:
A convex hull in 2D space is essentially the smallest polygon that can enclose all
the points in a given scatter plot. In 3D, this becomes a polyhedron.The process of
finding a convex hull is valuable in various domains like computational geometry,
geographic information systems, and pattern recognition.
In the context of materials science, it provides insights about the stability of
phases in an alloy system.Points lying on the convex hull represent compositions that
have minimized energy, indicating potential stable phases. Conversely, points inside the
convex hull can be viewed as thermodynamically unstable compositions.
Methodology:
● Data Preparation:
1. Import the provided composition and energy data into a programming
environment like Jupyter Notebook.
2. Convert dataset columns into NumPy arrays for efficient computations and
plotting.
3. Filter out data points where the energy values are greater than zero, as they
signify unstable compositions.

● Visualization:
1. Plot a scatter graph where the x-axis represents composition and the y-axis
represents energy.
● Convex Hull Construction:
1. Utilize the ConvexHull method from the Scipy library, which employs the
QuickHull algorithm, to determine the convex hull of the data points.
2. Overlay the convex hull on the scatter plot to visualize stable compositions.
3. For a more comprehensive study, simulate a dataset using NumPy's random
function and repeat the above steps.
4. Combine the original and simulated datasets and generate a new convex hull for
this merged set.

Data And Results:

Results and Observations:
● The constructed convex hull distinctly demarcates regions of stability based on energy
and composition.
● The compositions lying on the convex hull have a lower energy configuration, indicating
they might be the most stable phases in the system.
● This knowledge can be used to predict the most stable alloy compositions and
understand their phase boundaries in real-world applications.
Conclusion:
The convex hull provides a clear graphical representation of stable and potentially
unstable phases in a binary alloy system based on energy and composition. It's a
powerful tool for researchers and professionals in the field of materials science to predict
and understand phase stability.
CODE:https://colab.research.google.com/drive/1VF8gm53KyzEgQqs5MPnLdf7uzW2GLO9
B?usp=sharing