Materials Theory
2509-8012
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Prospects of quantum computing for molecular sciencesAbstract Molecular science is governed by the dynamics of electrons and atomic nuclei, and by their interactions with electromagnetic fields. A faithful physicochemical understanding of these processes is crucial for the design and synthesis of chemicals and materials of value for our society and economy. Although some problems in this field can be adequately addres... ...
Tập 6 Số 1
Quantum cluster algorithm for data classificationAbstract We present a quantum algorithm for data classification based on the nearest-neighbor learning algorithm. The classification algorithm is divided into two steps: Firstly, data in the same class is divided into smaller groups with sublabels assisting building boundaries between data with different labels. Secondly we construct a quantum circuit for classifica... ...
Tập 5 Số 1
Mechanics of moving defects in growing sheets: 3-d, small deformation theoryAbstract Growth and other dynamical processes in soft materials can create novel types of mesoscopic defects including discontinuities for the second and higher derivatives of the deformation, and terminating defects for these discontinuities. These higher-order defects move “easily", and can thus confer a great degree of flexibility to the material. We develop a ge... ...
Tập 4 Số 1 - 2020
Relating plasticity to dislocation properties by data analysis: scaling vs. machine learning approachesAbstract Plasticity modelling has long relied on phenomenological models based on ad-hoc assumption of constitutive relations, which are then fitted to limited data. Other work is based on the consideration of physical mechanisms which seek to establish a physical foundation of the observed plastic deformation behavior through identification of isolated defect proce... ...
Tập 7 Số 1
Portevin–Le Chatelier effect: modeling the deformation bands and stress-strain curves Abstract In the Portevin–Le Chatelier (PLC) effect sample plastic deformation takes place via localized bands. We present a model to account for band dynamics and the variability the bands exhibit. The approach is tuned to account for strain hardening and the strain-rate dependence for the case of so-called type A (propagating) bands. The main experimental features ... ...
Making sense of dislocation correlationsAbstract Since crystal plasticity is the result of moving and interacting dislocations, it seems self-evident that continuum plasticity should in principle be derivable as a statistical continuum theory of dislocations, though in practice we are still far from doing so. One key to any statistical continuum theory of interacting particles is the consideration of spat... ...
- 2022
VQE method: a short survey and recent developments
Tập 6 - Trang 1-21 - 2022
The variational quantum eigensolver (VQE) is a method that uses a hybrid quantum-classical computational approach to find eigenvalues of a Hamiltonian. VQE has been proposed as an alternative to fully quantum algorithms such as quantum phase estimation (QPE) because fully quantum algorithms require quantum hardware that will not be accessible in the near future. VQE has been successfully applied t......
GD3: generalized discrete defect dynamics
Tập 3 - Trang 1-21 - 2019
A mesoscale model is introduced to study the dynamics of material defects lying at interface junctions. The proposed framework couples the dynamics of discrete dislocation and disclination lines. Disclinations are expected to be natural defects at interface junctions; their presence serving the purpose of accommodating discontinuities in rotation fields at material interface junctions. Crystallogr......
Theoretical basis for phase field modeling of polycrystalline grain growth using a spherical-Gaussian-based 5-D computational approach
Tập 6 - Trang 1-15 - 2022
Using a previously developed phase field modeling method, where interface energies are described by spherical gaussians that allow the modeling of complex anisotropies, a new phase field model was developed to model 5-D anisotropy in polycrystalline grain growth. We present the use of quaternions, assigned to individual grains as orientations and misorientations for grain boundaries, as a means of......
“Irregularization” of systems of conservation laws
Tập 2 - Trang 1-13 - 2018
We explore new ways of regulating defect behavior in systems of conservation laws. Contrary to usual regularization schemes (such as a vanishing viscosity limit), which attempt to control defects by making them smoother, our schemes result in defects which are more singular, and we thus refer to such schemes as “irregularizations”. In particular, we seek to produce delta shock defects which satisf......