Zobrazeno 1 - 10
of 2 141
pro vyhledávání: '"Neugebauer, J"'
The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time, alloying can
Externí odkaz:
http://arxiv.org/abs/2303.09585
Laves phases often form as secondary phases in metallic alloys and have a significant effect on their structural properties. Thus, phase stability studies for these chemically and structurally complex phases in addition to mechanical behavior studies
Externí odkaz:
http://arxiv.org/abs/2303.09576
Thermodynamic bulk phase diagrams have become the roadmap used by researchers to identify alloy compositions and process conditions that result in novel materials with tailored microstructures. Recent experimental studies show that changes in the all
Externí odkaz:
http://arxiv.org/abs/2303.07504
Autor:
Tehranchi, A., Chakraborty, P., Freixes, M. L., McEniry, E., Gault, B., Hickel, T., Neugebauer, J.
Climate change motivates the search for non-carbon-emitting energy generation and storage solutions. Metal hydrides show promising characteristics for this purpose. They can be further stabilized by tailoring the negative pressure of microstructural
Externí odkaz:
http://arxiv.org/abs/2209.09789
Hydrogen embrittlement in Zr alloy fuel cladding is a primary safety concern for water based nuclear reactors. Here we investigated the stabilisation of planar defects within the forming hydrides by Sn, the primary alloying element of Zircaloy-4 used
Externí odkaz:
http://arxiv.org/abs/2209.09147
Publikováno v:
In Acta Materialia 15 September 2024 277
Publikováno v:
High Temperature Materials and Processes, Vol 15, Iss 1-2, Pp 111-116 (1996)
Externí odkaz:
https://doaj.org/article/a91d9196d3f646f3bb3353272e91aa59
Publikováno v:
Phys. Rev. Lett. 126, 136803 (2021)
We introduce a novel approach to sample the canonical ensemble at constant temperature and applied electric potential. Our approach can be straightforwardly implemented into any density-functional theory code. Using thermopotentiostat molecular dynam
Externí odkaz:
http://arxiv.org/abs/2003.08156
Autor:
Lymperakis, L., Neugebauer, J., Himmerlich, M., Krischok, S., Rink, M., Kröger, J., Polyakov, V. M.
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For the surfa
Externí odkaz:
http://arxiv.org/abs/1702.00809
Autor:
Dey, P., Nazarov, R., Dutta, B., Yao, M. J., Herbig, M., Friák, M., Hickel, T., Raabe, D., Neugebauer, J.
Publikováno v:
Phys. Rev. B 95, 104108 (2017)
Carbides play a central role for the strength and ductility in many materials. Simulating the impact of these precipitates on the mechanical performance requires the knowledge about their atomic configuration. In particular, the C content is often ob
Externí odkaz:
http://arxiv.org/abs/1701.06910