Výsledky vyhledávání - "Subramanyam, Aparna P. A."

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Information-entropy-driven generation of material-agnostic datasets for machine-learning interatomic potentials

Autor: Subramanyam, Aparna P. A., Perez, Danny

In contrast to their empirical counterparts, machine-learning interatomic potentials (MLIAPs) promise to deliver near-quantum accuracy over broad regions of configuration space. However, due to their generic functional forms and extreme flexibility,

Externí odkaz: http://arxiv.org/abs/2407.10361

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Parameterization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re

Autor: Subramanyam, Aparna P. A., Jenke, Jan, Ladines, Alvin Noe, Drautz, Ralf, Hammerschmidt, Thomas

Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential for a particular material requires the optimization of the parameters

Externí odkaz: http://arxiv.org/abs/2303.06482

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Magnetic bond-order potential for iron-cobalt alloys

Autor: Egorov, Aleksei, Subramanyam, Aparna P. A., Yuan, Ziyi, Drautz, Ralf, Hammerschmidt, Thomas

Publikováno v: Phys. Rev. Materials 7 (2023) 044403

For large-scale atomistic simulations of magnetic materials, the interplay of atomic and magnetic degrees of freedom needs to be described with high computational efficiency. Here we present an analytic bond-order potential (BOP) for iron-cobalt, an

Externí odkaz: http://arxiv.org/abs/2208.12973

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Understanding creep of a single-crystalline Co-Al-W-Ta superalloy by studying the deformation mechanism, segregation tendency and stacking fault energy

Autor: Volz, Nicklas, Xue, Fei, Zenk, Christopher H., Bezold, Andreas, Gabel, Stefan, Subramanyam, Aparna P. A., Drautz, Ralf, Hammerschmidt, Thomas, Makineni, Surendra K., Gault, Baptiste, Göken, Mathias, Neumeier, Steffen

A systematic study of the compression creep properties of a single-crystalline Co-base superalloy (Co-9Al-7.5W-2Ta) was conducted at 950 {\deg}C, 975 {\deg}C and 1000 {\deg}C to reveal the influence of temperature and the resulting diffusion velocity

Externí odkaz: http://arxiv.org/abs/2105.14725

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Imaging individual solute atoms at crystalline imperfections in metals

Autor: Katnagallu, Shyam, Stephenson, Leigh T., Mouton, Isabelle, Freysoldt, Christoph, Subramanyam, Aparna P. A., Jenke, Jan, Ladines, Alvin N., Neumeier, Steffen, Hammerschmidt, Thomas, Drautz, Ralf, Neugebauer, Jörg, Vurpillot, François, Raabe, Dierk, Gault, Baptiste

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: http://arxiv.org/abs/1903.03288

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Electronic structure based descriptor for characterizing local atomic environments

Autor: Jenke, Jan, Subramanyam, Aparna P. A., Densow, Marc, Hammerschmidt, Thomas, Pettifor, David G., Drautz, Ralf

Publikováno v: Phys. Rev. B 98 (2018) 144102

A quantitative descriptor of local atomic environments is often required for the analysis of atomistic data. Descriptors of the local atomic environment ideally provide physically and chemically intuitive insight. This requires descriptors that are l

Externí odkaz: http://arxiv.org/abs/1810.03368

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