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- Bauhaus-Universität WeimarDE26 papers
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5 papers · 2 filters
Accelerating first-principles estimation of thermal conductivity by machine-learning interatomic potentials: A MTP/ShengBTE solution
Bohayra Mortazavi, Evgeny P. Podryabinkin, Ivan S. Nvikovb +3
Accurate evaluation of the thermal conductivity of a material can be a challenging task from both experimental and theoretical points of view. In particular for the nanostructured…
Dislocation impediment by the grain boundaries in polycrystals
Yinguang Piao, Khanh Chau Le
Thermodynamic dislocation theory incorporating dislocation impediment by the grain boundaries is developed to analyze the shear test of polycrystals. With a small set of physics ba…
Plane constrained shear of single crystals
Fabian Günther, Khanh Chau Le
This paper studies the plane constrained shear problem for single crystals having one active slip system and subjected to loading in both directions within the small strain thermod…
Scaling Confirmation of the Thermodynamic Dislocation Theory
J. S. Langer, K. C. Le
We show that the thermodynamic dislocation theory (TDT) predicts a scaling relation between stresses, strain rates, and temperatures for steady-state deformations of crystalline so…
Induced Ferromagnetism in bilayer Hexagonal Boron Nitride (h-BN) on vacancy defects at B and N sites
B. Chettri, P. K. Patra, Tuan V. Vu +6
We investigated the electronic and optical properties of bilayer AB stacked Boron and Nitrogen vacancies in hexagonal Boron Nitride (h-BN) using density functional theory (DFT). Th…