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  1. The mechanical behavior of most metals in engineering applications is dominated by the grain size. Physics-based models of the interaction between dislocations and the grain boundary are important to correctly...

    Authors: M. Stricker and D. Weygand
    Citation: Journal of Materials Science: Materials Theory 2024 8:12
  2. Stress-driven segregation at dislocations can lead to structural transitions between different linear complexion states. In this work, we examine how platelet array linear complexions affect dislocation motion...

    Authors: Pulkit Garg, Daniel S. Gianola and Timothy J. Rupert
    Citation: Journal of Materials Science: Materials Theory 2024 8:9
  3. Under plastic flow, multi-element high/medium-entropy alloys (HEAs/MEAs) commonly exhibit complex intermittent and collective dislocation dynamics owing to inherent lattice distortion and atomic-level chemical...

    Authors: Kamran Karimi, Amin Esfandiarpour and Stefanos Papanikolaou
    Citation: Journal of Materials Science: Materials Theory 2024 8:7
  4. A non-singular dislocation theory of straight dislocations in anisotropic crystals is derived using simplified anisotropic incompatible first strain gradient elasticity theory. Based on the non-singular theory...

    Authors: Markus Lazar and Giacomo Po
    Citation: Journal of Materials Science: Materials Theory 2024 8:5
  5. The deformation behavior of Ti-6Al-4V titanium alloy is significantly influenced by slip localized within crystallographic slip bands. Experimental observations reveal that intense slip bands in Ti-6Al-4V form...

    Authors: Behnam Ahmadikia, Adolph L. Beyerlein, Jonathan M. Hestroffer, M. Arul Kumar and Irene J. Beyerlein
    Citation: Journal of Materials Science: Materials Theory 2024 8:4
  6. Unraveling the effects of continuous dislocation interactions with interfaces, particularly at the nanometer length scales, is key to a broader understanding of plasticity, to material design and to material c...

    Authors: Aritra Chakraborty, Aaron A. Kohnert, Abigail Hunter and Laurent Capolungo
    Citation: Journal of Materials Science: Materials Theory 2024 8:3
  7. A procedure for defining virtual spaces, and the periodic one-electron and two-electron integrals, for plane-wave second quantized Hamiltonians has been developed, and it was validated using full configuration...

    Authors: Duo Song, Nicholas P. Bauman, Guen Prawiroatmodjo, Bo Peng, Cassandra Granade, Kevin M. Rosso, Guang Hao Low, Martin Roetteler, Karol Kowalski and Eric J. Bylaska
    Citation: Materials Theory 2023 7:2
  8. The opportunities afforded by near-term quantum computers to calculate the ground-state properties of small molecules depend on the structure of the computational ansatz as well as the errors induced by device...

    Authors: Jerimiah Wright, Meenambika Gowrishankar, Daniel Claudino, Phillip C. Lotshaw, Thien Nguyen, Alexander J. McCaskey and Travis S. Humble
    Citation: Materials Theory 2022 6:18
  9. The recently introduced coupled cluster (CC) downfolding techniques for reducing the dimensionality of quantum many-body problems recast the CC formalism in the form of the renormalization procedure allowing, ...

    Authors: Nicholas P. Bauman and Karol Kowalski
    Citation: Materials Theory 2022 6:17
  10. Dynamic simulation of materials is a promising application for near-term quantum computers. Current algorithms for Hamiltonian simulation, however, produce circuits that grow in depth with increasing simulatio...

    Authors: Lindsay Bassman Oftelie, Roel Van Beeumen, Ed Younis, Ethan Smith, Costin Iancu and Wibe A. de Jong
    Citation: Materials Theory 2022 6:13

    The Correction to this article has been published in Materials Theory 2022 6:19

  11. 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 t...

    Authors: Hongbin Liu, Guang Hao Low, Damian S. Steiger, Thomas Häner, Markus Reiher and Matthias Troyer
    Citation: Materials Theory 2022 6:11
  12. 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...

    Authors: Lenissongui C. Yeo, Michael N. Costa and Jacob L. Bair
    Citation: Materials Theory 2022 6:10
  13. 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...

    Authors: Thomas Hochrainer, Benedikt Weger and Satyapriya Gupta
    Citation: Materials Theory 2022 6:9
  14. The growth and interconnection of fission gas bubbles in the hotter central regions of U-(Pu)-Zr nuclear fuel has been simulated with a phase-field model. The Cahn-Hilliard equation was used to represent the t...

    Authors: Larry K. Aagesen, Albert Casagranda, Christopher Matthews, Benjamin W. Beeler and Stephen Novascone
    Citation: Materials Theory 2022 6:8
  15. Fission gas release within uranium dioxide nuclear fuel occurs as gas atoms diffuse through grains and arrive at grain boundary (GB) bubbles; these GB bubbles grow and interconnect with grain edge bubbles; and...

    Authors: Dong-Uk Kim, Sophie Blondel, David E. Bernholdt, Philip Roth, Fande Kong, David Andersson, Michael R. Tonks and Brian D. Wirth
    Citation: Materials Theory 2022 6:7
  16. Strain energy decomposition methods in phase field fracture models separate strain energy that contributes to fracture from that which does not. However, various decomposition methods have been proposed in the...

    Authors: Shuaifang Zhang, Wen Jiang and Michael R. Tonks
    Citation: Materials Theory 2022 6:6

    The Correction to this article has been published in Journal of Materials Science: Materials Theory 2024 8:1

  17. Computational methods are increasingly being incorporated into the exploitation of microstructure–property relationships for microstructure-sensitive design of materials. In the present work, we propose non-in...

    Authors: Vahid Attari and Raymundo Arroyave
    Citation: Materials Theory 2022 6:5
  18. In the phase-field simulation of dendrite growth during the solidification of an alloy, the computational cost becomes extremely high when the diffusion length is significantly larger than the curvature radius...

    Authors: Shinji Sakane, Tomohiro Takaki and Takayuki Aoki
    Citation: Materials Theory 2022 6:3
  19. 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 ...

    Authors: Dmitry A. Fedorov, Bo Peng, Niranjan Govind and Yuri Alexeev
    Citation: Materials Theory 2022 6:2
  20. 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 ...

    Authors: Junxu Li and Sabre Kais
    Citation: Materials Theory 2021 5:6
  21. This study is dedicated to the determination of the surface energy and stress of nanoparticles and cavities in presence of pressure, and to the evaluation of the accuracy of the Young-Laplace equation for thes...

    Authors: Laurent Pizzagalli and Marie-Laure David
    Citation: Materials Theory 2021 5:5
  22. 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

    Authors: Gábor Péterffy, Péter D. Ispánovity, Michael E. Foster, Xiaowang Zhou and Ryan B. Sills
    Citation: Materials Theory 2020 4:6
  23. One of the most intriguing phenomena under radiation is the self-organization of defects, such as the void superlattices, which have been observed in a list of bcc and fcc metals and alloys when the irradiatio...

    Authors: Yongfeng Zhang, Yipeng Gao, Cheng Sun, Daniel Schwen, Chao Jiang and Jian Gan
    Citation: Materials Theory 2020 4:4
  24. An efficient and accurate approach for calculating exact exchange and other two-electron integrals has been developed for periodic electronic structure methods. Traditional approaches used for integrating over...

    Authors: Eric J Bylaska, Kevin Waters, Eric D Hermes, Judit Zádor and Kevin M Rosso
    Citation: Materials Theory 2020 4:3
  25. 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. Th...

    Authors: Yejun Gu and Jaafar A. El-Awady
    Citation: Materials Theory 2020 4:1
  26. Crack initiation emerges due to a combination of elasticity, plasticity, and disorder, and it displays strong dependence on the material’s microstructural details. The characterization of the structural uncert...

    Authors: S. Papanikolaou, P. Shanthraj, J. Thibault, C. Woodward and F. Roters
    Citation: Materials Theory 2019 3:5
  27. Macroscopic properties of structural materials are strongly dependent on their microstructure. However, the modeling of their evolution is a complex task because of the mechanisms involved such as plasticity, ...

    Authors: Carolina Baruffi, Alphonse Finel, Yann Le Bouar, Brigitte Bacroix and Oguz Umut Salman
    Citation: Materials Theory 2019 3:4
  28. 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...

    Authors: Laurent Capolungo and Vincent Taupin
    Citation: Materials Theory 2019 3:2

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