Classification of Dislocation

Structures
Machine Learning in Materials Science
Project introduction

09.10.2018

Jari Järvi, Jarno Laakso, Marvin Schmidt, Xuan Yang

Dataset

● Equiatomic multicomponent alloy

(EAMC) data from MD irradiation
simulations

● 15 x 3500 xyz-files

● 500 000 atoms per file

Dislocation structures

● Dislocation Extraction Algorithm

(DXA) from OVITO

➔ Dislocation segments

➔ Connected dislocation structures

Stacking-Fault Tetrahedra (SFT)

SFT Maybe SFT Definitely not SFT

ML Motivation
● One measure of radiation damage is the concentration of SFTs

● Difficult to count SFTs with conventional methods

○ Especially true for imperfect structures

● Too much data for manual counting

Dislocation structure descriptor
● How to describe a 3D
dislocation geometry in ML?
● Point clouds?
Segment 12: type = 3, length = 8.612626, connected: (261,280)
[[-74.2065506 -30.5234127 87.20332336]
[-72.25637054 -32.31211472 87.74546051]
[-67.94432068 -36.35557175 87.70750427]]
Segment 261: type = 3, length = 9.038182, connected: (260,279)
[[-74.12023163 -36.71182632 -95.46377563]
[-71.38674164 -36.96691132 -92.64537048]
[-67.94432068 -36.35557175 -88.92739105]]
Segment 280: type = 3, length = 8.441553, connected: (260,281)
[[-74.2065506 -30.5234127 -89.43157959]
[-71.96852875 -30.25783157 -91.05818939]
[-67.78326416 -30.6616745 -94.85032654]]
Segment 260: type = 3, length = 8.330929, connected: (12,279)
[[-67.78326416 -30.6616745 -94.85032654]
[-67.36207581 -32.25524521 -93.60269928]
[-67.4023056 -34.1496315 -91.57362366]
[-67.94432068 -36.35557175 -88.92740631]]
Segment 279: type = 3, length = 8.836716, connected: (280,281)
[[-74.12023163 -36.71182632 81.17112732]
[-71.03252411 -33.85820007 80.98238373]
[-67.78326416 -30.6616745 81.78457642]]
Segment 281: type = 3, length = 8.669982, connected: (12,261)
[[-74.12023163 -36.71182632 81.17112732]
[-74.40336609 -34.8782196 83.18630219]
[-74.39068604 -32.92400742 85.05884552]
[-74.2065506 -30.5234127 87.20332336]]
Point cloud descriptor

Pi = (x, y, z, type) Descriptor: D = (P1 , … , Pn )

Qi et al., PointNet: Deep Learning on Point Sets for 3D Classification and Segmentation, arXiv:1612.00593 (2017)
Shabat, 3D Point Cloud Classification using Deep Learning – Recent Works (2017)
ML method

● Objectives
○ Classify a dislocation structure (1 = SFT, 0 = not SFT)

● Supervised?
○ How to label training data? Manually?

● Unsupervised?

● Previous ML studies for example:

○ Dislocation dynamics Salmenjoki, Predicting the behaviour of dislocation systems with
machine learning methods (2017)
○ 3D geometry recognition Bronstein et al., Geometric deep learning: going beyond
Euclidean data, arXiv:1611.08097 (2017)
Work Plan

● Decide on the descriptor and ML method --> Test

● Preprocessing the data (DXA analysis etc.)