Zobrazeno 1 - 10
of 70
pro vyhledávání: '"Jutta Rogal"'
Publikováno v:
Metals, Vol 9, Iss 6, p 637 (2019)
A comprehensive 3D discrete dislocation dynamics model for Ni-base single crystal superalloys was used to investigate the influence of excess volumes induced by solute atoms Re and W on dislocation motion and creep under different tensile loads at 85
Externí odkaz:
https://doaj.org/article/26fcf14f28bb4de6a6ee80de7df1c7f0
Publikováno v:
MRS Bulletin. 47:949-957
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1f68ff081fcb0ae7f45275e7ea766d95
https://doi.org/10.1557/s43577-022-00407-1
https://doi.org/10.1557/s43577-022-00407-1
Autor:
Jutta Rogal, Grisell Díaz Leines
Publikováno v:
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences. 381
Over recent years, molecular simulations have provided invaluable insights into the microscopic processes governing the initial stages of crystal nucleation and growth. A key aspect that has been observed in many different systems is the formation of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6bb88f322670289bfbf63ffb8af6b81c
https://doi.org/10.1098/rsta.2022.0249
https://doi.org/10.1098/rsta.2022.0249
Publikováno v:
Journal of Chemical Theory and Computation.
We develop and test new machine learning strategies for accelerating molecular crystal structure ranking and crystal property prediction using tools from geometric deep learning on molecular graphs. Leveraging developments in graph-based learning and
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f5b87226a48aaa63261f2ec0da0c5cfa
https://doi.org/10.1021/acs.jctc.3c00031
https://doi.org/10.1021/acs.jctc.3c00031
Publikováno v:
Physical Review B. 107
The effect of spin fluctuations on the $\alpha$ (bcc) - $\gamma$ (fcc) - $\delta$ (bcc) structural phase transitions in iron is investigated with a tight-binding (TB) model. The orthogonal $d$-valent TB model is combined with thermodynamic integratio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::63a8d05f689e53f1104670d29c2982b2
https://doi.org/10.1103/physrevb.107.104108
https://doi.org/10.1103/physrevb.107.104108
Autor:
Michael Anderson, Matthew Bennett, Ruel Cedeno, Marta K. Dudek, Kristen Fichthorn, Aaron R. Finney, Ian Ford, Colin Freeman, Alan Hare, Connor Hewson, Adam Hill, Joonsoo Kim, Christine Kirschhock, Christian Kuttner, Fiona Meldrum, Sten O. Nilsson Lill, Rachel Pooley, Ivo B. Rietveld, Jeffrey Rimer, Kevin Roberts, Jutta Rogal, Matteo Salvalaglio, Jan Sefcik, Wenhao Sun, Damien Thompson, Jincheng Tong, Mollie Trueman, Peter Vekilov
Publikováno v:
Faraday Discussions. 235:383-405
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ce90f1065a9d86b9ff0195d325fcb503
https://doi.org/10.1039/d2fd90022j
https://doi.org/10.1039/d2fd90022j
Autor:
Ruel Cedeno, Aurora Cruz-Cabeza, Rik Drummond-Brydson, Marta K. Dudek, Katharina Edkins, Kristen Fichthorn, Aaron R. Finney, Ian Ford, Johanna Marie Galloway, Romain Grossier, Joonsoo Kim, Christian Kuttner, Lucia Maini, Fiona Meldrum, Mark Miller, Peter Morris, Sten O. Nilsson Lill, Boaz Pokroy, Sarah Price, Ivo B. Rietveld, Jeffrey Rimer, Kevin Roberts, Jutta Rogal, Matteo Salvalaglio, Jan Sefcik, Wenhao Sun, Stéphane Veesler, Peter Vekilov, Helen Wheatcroft, Michael Whittaker, Ran Zhao
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9cca40770ec87541cad04c4a874c3512
Publikováno v:
Faraday discussions. 235
Gaining a fundamental understanding of crystal nucleation processes in metal alloys is crucial for the development and design of high-performance materials with targeted properties. Yet, crystallization is a complex non-equilibrium process and, despi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4eda3ee8dee7a837e718c9eecb01eb58
https://pubmed.ncbi.nlm.nih.gov/35388822
https://pubmed.ncbi.nlm.nih.gov/35388822
Path sampling approaches have become invaluable tools to explore the mechanisms and dynamics of so-called rare events that are characterized by transitions between metastable states separated by sizeable free energy barriers. Their practical applicat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::214c3c8f7cecd1a836c056bb322be7a3
https://refubium.fu-berlin.de/handle/fub188/38505
https://refubium.fu-berlin.de/handle/fub188/38505
Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter larger-scale simulati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::266dbb7770c00602178729278886b71a
https://doi.org/10.1016/b978-0-12-819357-0.00020-2
https://doi.org/10.1016/b978-0-12-819357-0.00020-2