Zobrazeno 1 - 10
of 119
pro vyhledávání: '"Thomas Hammerschmidt"'
Autor:
Andreas Bezold, Jan Vollhüter, Nicolas Karpstein, Malte Lenz, Aparna P. A. Subramanyam, Christopher H. Zenk, Thomas Hammerschmidt, Erdmann Spiecker, Mathias Göken, Steffen Neumeier
Publikováno v:
Communications Materials, Vol 5, Iss 1, Pp 1-11 (2024)
Abstract Pushing the maximum service temperature of aircraft engines and industrial gas turbines is the major pathway to improve their energy efficiency and reduce CO2 emissions. This maximum is mostly limited by the temperature capability of key-com
Externí odkaz:
https://doaj.org/article/9f99d679a1f649529d52a01297d52549
Autor:
Yury Lysogorskiy, Cas van der Oord, Anton Bochkarev, Sarath Menon, Matteo Rinaldi, Thomas Hammerschmidt, Matous Mrovec, Aidan Thompson, Gábor Csányi, Christoph Ortner, Ralf Drautz
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-12 (2021)
Abstract The atomic cluster expansion is a general polynomial expansion of the atomic energy in multi-atom basis functions. Here we implement the atomic cluster expansion in the performant C++ code PACE that is suitable for use in large-scale atomist
Externí odkaz:
https://doaj.org/article/25908a8b3fc04c8db620fcefae87ad11
Autor:
Silvana Tumminello, Mauro Palumbo, Jörg Koßmann, Thomas Hammerschmidt, Paula R. Alonso, Silvana Sommadossi, Suzana G. Fries
Publikováno v:
Metals, Vol 10, Iss 9, p 1142 (2020)
The Al–Ni system has been intensively studied both experimentally and theoretically. Previous first-principles calculations based on density-functional theory (DFT) typically investigate the stable phases of this system in their experimental stoich
Externí odkaz:
https://doaj.org/article/dac85ece0e7c4c0da056e8ca42947861
Autor:
Shyam Katnagallu, Leigh T Stephenson, Isabelle Mouton, Christoph Freysoldt, Aparna P A Subramanyam, Jan Jenke, Alvin N Ladines, Steffen Neumeier, Thomas Hammerschmidt, Ralf Drautz, Jörg Neugebauer, François Vurpillot, Dierk Raabe, Baptiste Gault
Publikováno v:
New Journal of Physics, Vol 21, Iss 12, p 123020 (2019)
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials’ properties, remains a formidable challenge. Here, we propose a new approach to chemistry-sensitive field-ion microscopy (FIM
Externí odkaz:
https://doaj.org/article/6d379535708c44b6b0a2967af827393b
Publikováno v:
Crystals, Vol 6, Iss 2, p 18 (2016)
The moments of the electronic density-of-states provide a robust and transparent means for the characterization of crystal structures. Using d-valent canonical tight-binding, we compute the moments of the crystal structures of topologically close-pac
Externí odkaz:
https://doaj.org/article/78624fff48554680aaddea6c9270336c
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
Autor:
Alfred Ludwig, Janine Pfetzing-Micklich, Aleksander Kostka, Ralf Drautz, Guillaume Laplanche, Mike Schneider, Thomas Hammerschmidt, Jan Frenzel, Aparna P. A. Subramanyam, Steffen Salomon, Gunther Eggeler, Dennis Naujoks
Publikováno v:
ACS Combinatorial Science. 22:232-247
The Cr-Co-Ni system was studied by combining experimental and computational methods to investigate phase stability and mechanical properties. Thin-film materials libraries were prepared and quenched from high temperatures up to 700 °C using a novel
Autor:
Michaela Šlapáková, Frank Stein, Christian Liebscher, Gerhard Dehm, Ali Zendegani, J. Grin, Tilmann Hickel, K.S. Kumar, Joerg Neugebauer, Thomas Hammerschmidt, Alim Ormeci
Publikováno v:
Acta Materialia. 183:362-376
Laves phases belong to the group of tetrahedrally close-packed intermetallic phases, and their crystal structure can be described by discrete layer arrangements. They often possess extended homogeneity ranges and the general notion is that deviations
Publikováno v:
RSC Advances. 10:10715-10722
The synthesis of Li superionic conductor Li7P3S11 may be accompanied by the formation of a detrimental Li4P2S6 phase due to a high mixing sensitivity of precursor materials. This phase exhibits a poor ionic conductivity whose origins are not fully un
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