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pro vyhledávání: '"Leines, Grisell Díaz"'
Despite the fundamental importance of solid-solid transformations in many technologies, the microscopic mechanisms remain poorly understood. Here, we explore the atomistic mechanisms at the migrating interface during solid-solid phase transformations
Externí odkaz:
http://arxiv.org/abs/2310.11863
Autor:
Rogal, Jutta, Leines, Grisell Díaz
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:
http://arxiv.org/abs/2212.03996
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:
http://arxiv.org/abs/2203.11362
Gaining 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, despite
Externí odkaz:
http://arxiv.org/abs/2112.06349
Autor:
Leines, Grisell Díaz, Rogal, Jutta
We present an atomistic study of heterogeneous nucleation in Ni employing transition path sampling, which reveals a template precursor-mediated mechanism of crystallization. Most notably, we find that the ability of tiny templates to modify the struc
Externí odkaz:
http://arxiv.org/abs/2106.00147
We investigate the atomistic mechanism of homogeneous nucleation during solidification in molybdenum employing transition path sampling. The mechanism is characterized by the formation of a pre-structured region of high bond-orientational order in th
Externí odkaz:
http://arxiv.org/abs/2006.05279
Publikováno v:
The Journal of Chemical Physics, 152(22), 224504 (2020)
Nucleation during solidification in multi-component alloys is a complex process that comprises the competition between different crystalline phases as well as chemical composition and ordering. Here, we combine transition interface sampling with an e
Externí odkaz:
http://arxiv.org/abs/2004.01473
Autor:
Leines, Grisell Diaz, Rogal, Jutta
Publikováno v:
J. Phys. Chem. B 2018, 122, 48, 10934-10942
Understanding the underlying mechanism of crystal nucleation during solidification is a fundamental aspect in the prediction and control of materials properties. Classical nucleation theory (CNT) assumes that homogeneous nucleation occurs via random
Externí odkaz:
http://arxiv.org/abs/1810.04782
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