Zobrazeno 1 - 10
of 158
pro vyhledávání: '"Hammerschmidt, Thomas"'
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We corroborated that dislocations in B2 FeCo exist in pairs separated by
Externí odkaz:
http://arxiv.org/abs/2402.10056
Although Niobium is a well characterized material it still shows some anomalies that are not yet understood. Therefore we revisit its metastable phases using density functional theory. First, we systematically compare energies and ground state volume
Externí odkaz:
http://arxiv.org/abs/2310.18111
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
Plastic deformation of the brittle C14-Fe$_2$Nb Laves phase occurs mostly by basal slip due to the complex crystal structure. Here, we compare the barriers for basal slip for the known mechanisms of direct slip, synchroshear and undulating slip using
Externí odkaz:
http://arxiv.org/abs/2303.05553
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
We present a variational quantum thermalizer (VQT), called quantum-VQT (qVQT), which extends the variational quantum eigensolver (VQE) to finite temperatures. The qVQT makes use of an intermediate measurement between two variational circuits to encod
Externí odkaz:
http://arxiv.org/abs/2208.07621
Autor:
Meischein, Michael, Garzón-Manjón, Alba, Hammerschmidt, Thomas, Xiao, Bin, Zhang, Siyuan, Abdellaoui, Lamya, Scheu, Christina, Ludwig, Alfred
Non-equilibrium synthesis methods allow to alloy bulk-immiscible elements into multinary nanoparticles, which broadens the design space for new materials. Whereas sputtering onto solid substrates can combine immiscible elements into thin film solid s
Externí odkaz:
http://arxiv.org/abs/2206.04963
Publikováno v:
In Computational Materials Science 31 January 2025 247
Autor:
Ramakers, Senja, Marusczyk, Anika, Amsler, Maximilian, Eckl, Thomas, Mrovec, Matous, Hammerschmidt, Thomas, Drautz, Ralf
Publikováno v:
Phys. Rev. B 106, 075201 (2022)
SiC polytypes have been studied for decades, both experimentally and with atomistic simulations, yet no consensus has been reached on the factors that determine their stability and growth. Proposed governing factors are temperature-dependent differen
Externí odkaz:
http://arxiv.org/abs/2201.05379
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:
http://arxiv.org/abs/2111.03572