Materials Theory

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Prospects of quantum computing for molecular sciences
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AbstractMolecular 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 addressed by classical mechanics, many ... hiện toàn bộ
Quantum cluster algorithm for data classification
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AbstractWe 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 classification that contains multi control ... hiện toàn bộ
Mechanics of moving defects in growing sheets: 3-d, small deformation theory
Tập 4 Số 1 - 2020
Amit Acharya, Shankar C. Venkataramani
AbstractGrowth 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 general continuum mechanical framew... hiện toàn bộ
Portevin–Le Chatelier effect: modeling the deformation bands and stress-strain curves
Tero Mäkinen, Markus Ovaska, Lasse Laurson, Mikko J. Alava
AbstractIn 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 of the fluctuations are a reducti... hiện toàn bộ
Relating plasticity to dislocation properties by data analysis: scaling vs. machine learning approaches
Tập 7 Số 1
Stefan Hiemer, Haidong Fan, Michael Zaiser
AbstractPlasticity 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 processes (’mechanisms’) which are obs... hiện toàn bộ
Making sense of dislocation correlations
- 2022
Thomas Hochrainer, Benedikt Weger, Satyapriya Gupta
AbstractSince 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 spatial correlations. However, becaus... hiện toàn bộ
Length scales and scale-free dynamics of dislocations in dense solid solutions
Tập 4 - Trang 1-25 - 2020
Gábor Péterffy, Péter D. Ispánovity, Michael E. Foster, Xiaowang Zhou, Ryan B. Sills
The fundamental interactions between an edge dislocation and a random solid solution are studied by analyzing dislocation line roughness profiles obtained from molecular dynamics simulations of Fe0.70Ni0.11Cr0.19 over a range of stresses and temperatures. These roughness profiles reveal the hallmark features of a depinning transition. Namely, below a temperature-dependent critical stress, the disl... hiện toàn bộ
Characterization of dislocation ensembles: measures and complexity
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Thomas Hochrainer, Lasse Laurson, Stefanos Papanikolaou, Giacomo Po, Ryan B. Sills
Theoretical framework for predicting solute concentrations and solute-induced stresses in finite volumes with arbitrary elastic fields
Tập 4 - Trang 1-22 - 2020
Yejun Gu, Jaafar A. El-Awady
A theoretical model for computing the interstitial solute concentration and the interstitial solute-induced stress field in a three-dimensional finite medium with any arbitrary elastic fields was developed. This model can be directly incorporated into two-dimensional or three-dimensional discrete dislocation dynamics simulations, continuum dislocation dynamics simulations, or crystal plasticity si... hiện toàn bộ
GD3: generalized discrete defect dynamics
Tập 3 - Trang 1-21 - 2019
Laurent Capolungo, Vincent Taupin
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... hiện toàn bộ