Computational methods for material science.

Talk given to the 1st multidisciplinary conference of Italian researchers in Czechia.
This is a public engagement talk about computational tools to investigate materials properties.

Transcript

1. Computational methods applied to materials modeling Dr. Federico Brivio - Federico.Brivio@natur.cuni.cz 1st multidisciplinary conference of Italian researchers in Czechia - June 19, 2019 Raffaello Sanzio - La scuola di Atene
2. 1 Intro Nachtigall’s group: Chemistry department - Albertov, 8 Resarch: 2D-materials Mesoporous materials Metal- Coordination chemistry Particular focus catalysis |
3. 2 Intro Nachtigall’s group: Chemistry department - Albertov, 8 Resarch: 2D-materials Mesoporous materials Metal- Coordination chemistry Particular focus catalysis |
4. 3 Outlook • Materials Science • Density Functional Theory • Beware the future |
5. 4 PART 1: Materials Science |
6. 5 Everyone’s Materials Science Material Science(tists) is an extreme schizophrenic field that aspire to do everything! Commercial products Fundamental development Materials itself New applications |
7. 6 Everyone’s Materials Science Material Science(tists) is an extreme schizophrenic field that aspire to do everything! Commercial products Fundamental development Materials itself New applications |
8. 7 Material Simulation Computers are nowadays at the base of most research! Solve theoretical equation to predict Material Properties (often) Cheaper, safer, cleaner, faster, ... |
9. 8 Computer evolution top500.org Exponential growth Limit Moore’s law Better description New type of simulations |
10. 9 Material Design Stage I (Past): Reproduction of specific cases Few "home-brew" software Stage II (Today): Prediction of Properties of materials Accessible/commercial software Stage III (Future): Prediction of Materials with specific properties Network, cloud, data-mining REAL material design |
11. 10 Material Design Stage I (Past): Reproduction of specific cases Few "home-brew" software Stage II (Today): Prediction of Properties of materials Accessible/commercial software Stage III (Future): Prediction of Materials with specific properties Network, cloud, data-mining REAL material design |
12. 11 PART 2: Density Functional Theory |
13. 12 Multiscale computers Computer can be fast stupid in different fields |
14. 13 Quantum Mechanic Most of the properties of Materials depends on electrons, i.e. their energy. Instead of small little balls we need to consider waves(functions), this is the equation: Each electron Electrons are waves Electrons interact (?!) we have a global final wavefunction! |
15. 14 Quantum Mechanic Most of the properties of Materials depends on electrons, i.e. their energy. Instead of small little balls we need to consider waves(functions), this is the equation: Each electron Electrons are waves Electrons interact (?!) we have a global final wavefunction! |
16. 15 Wavefunctions are toooo-large The previous equation is VERY DIFFICULT! Material with N electron 3N variable (xyz) Electron has also a spin! 6N variables! we need to find a final wavefunction! |
17. 16 Physicist are lazy! - DFT is born The multivariable problem is substituted by analyzing a mean case. The (charge) electron Density n! Φspin,N (x, y, z) → n(x, y, z) Study large system (today 100s atoms) Implementation of different models with the same basics! Check with experimental DATA! |
18. 17 MAPI - approach to complex materials |
19. 18 Results - MAPI phases |
20. 19 QHA - cubic MAPI |
21. 20 PART 3: Beware the future |
22. 21 Exponential Growth Many processes follow exponential growth –> basically unsustainable x(t) = et |
23. 22 Exponential Growth Unfortunately we think in linear way x(t) = et |
24. 23 Exponential Growth Each generation is larger than all previous history M j=1 ej < eM+1 |
25. 24 Economical Crisis Tulips crisis in netherlands |
26. 25 Economical Crisis Let’s be honest who did not dreamed of BitCoins for a while? (not updated for respect towards my wallet) |
27. 26 Carbon Dyoxide |
28. 27 Carbon Dyoxide |
29. 28 Back to Computer |
30. 29 Acknowledgement Thank you for your attention! I also want to thanks: - Prof. Nachtigall and the whole research group - EU - European structural and investing funds and the MSMT This Presentation is powered by L A TEX- Beamer Class |
31. 30 Download Slides are available here: |
32. 31 Images Images sources if not specified Slide 5 - Modified from xkcd.com Slide 6 - Taken from: https: //www.azom.com/article.aspx?ArticleID=15337 Slide 8 - Taken from: www.top500.org Slide 10 - Pokemon are a trademark of Nintendo Slide 12 - Modified from: http://www.mm.ethz.ch/research_multiscale.html Slide 13 - IBM Almaden Research Center Slide 15 - Taken from: https://docplayer.ru/ 57424226-Nauchnaya-vizualizaciya-v-fizike-kondensirov html Slide 24 - Elliott Wave International |