6th Users' Conference of IT4Innovations

Session

User's Talks V

4 Nov 2022, 11:00

atrium (IT4Innovations)

94. Impact of disorder on materials properties of Ni-Mn-Sn alloys

Martin Friák (Institute of Physics of Materials, Czech Academy of Sciences, Brno, Czech Republic)

04/11/2022, 11:00

Users' talks

User's talk

Martin Friák1, Martin Zelený2,3, Martina Mazalová1, Ivana Miháliková1, Jiří Kamarád4, Jiří Kaštil4, Ilja Turek1, Oldřich Schneeweiss1, Mojmír Šob5,1

1 Institute of Physics of Materials, v.v.i., Czech Academy of Sciences, Žižkova 22, CZ-616 62 Brno, Czech Republic;
2 Institute of Materials Science and Engineering, Faculty of Mechanical Engineering, Brno University of Technology, Technická...

95. Reactive Neural Network Potentials for Zeolites with Density Functional Theory Accuracy

Lukáš Grajciar (Charles University in Prague)

04/11/2022, 11:20

Users' talks

User's talk

Neural network potentials (NNPs) are becoming increasingly popular in multiple areas of material science and chemistry thanks to their ability to keep ab initio accuracy at the cost of the standard reactive force fields such as ReaxFF [1,2]. However, the vast majority of the studies focused on systems with rather low-dimensional configurational space. This apparent curse of dimensionality...

103. Large scale atomistic models based on machine learned force fields for grain boundary segregation in bcc iron

Dr Petr Sestak (CEITEC, Brno University of Technology)

04/11/2022, 11:40

Users' talks

User's talk

Atomistic simulations are the most used theoretical methods to study mechanical properties at nano-scale level. However, the most frequently used molecular dynamics (based on Newton mechanics) is limited by the reliability of available interatomic potentials while the much more precise ab initio methods (based on quantum mechanics) can be performed only for relatively small computational cells...