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of 227
pro vyhledávání: '"van de Walle, Axel"'
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately computationally
Externí odkaz:
http://arxiv.org/abs/2302.11644
Autor:
Samanta, Sayan, Van de Walle, Axel
Publikováno v:
journal = Calphad, volume = 74, year = 2021, url = https://www.sciencedirect.com/science/article/pii/S0364591621000560
High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero. Such methods
Externí odkaz:
http://arxiv.org/abs/2204.08963
Autor:
Kunselman, Courtney, Bocklund, Brandon, van de Walle, Axel, Otis, Richard, Arróyave, Raymundo
Publikováno v:
In Calphad September 2024 86
We study the effects of vibrations in the Pd₃ system using first-principles pseudopotential calculations. We find that upon disordering from the DO₂₂ phase, the decreases by 0.07kB. We explain our results in terms of atomic relaxations and size
Externí odkaz:
http://hdl.handle.net/1721.1/3992
Autor:
Chen, Hantong, Samanta, Sayan, Zhu, Siya, Eckert, Hagen, Schroers, Jan, Curtarolo, Stefano, van de Walle, Axel
Publikováno v:
In Computational Materials Science 5 January 2024 231
Publikováno v:
In Acta Materialia 1 January 2024 262
Autor:
van de Walle, Axel, Samanta, Sayan, Nataraj, Chiraag, Zhu, Siya, Chen, Hantong, Liu, Helena, Arroyave, Raymundo
Publikováno v:
In Calphad December 2023 83
Akademický článek
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Autor:
Hong, Qi-Jun, van de Walle, Axel
Re-entrant melting (in which a substance's melting point starts to decrease beyond a certain pressure) is believed to be an unusual phenomenon. Among the elements, it has so far only been observed in a very limited number of species, e.g., the alkali
Externí odkaz:
http://arxiv.org/abs/1910.07507
Autor:
Kadkhodaei, Sara, van de Walle, Axel
We present a simple and accurate computational technique to determine the frequency prefactor in harmonic transition state theory without necessitating full phonon density of states (DOS) calculations. The atoms in the system are partitioned into an
Externí odkaz:
http://arxiv.org/abs/1812.09599