A QM/MM approach for low-symmetry defects in metals-Reference-Cited by-同舟云学术

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A QM/MM approach for low-symmetry defects in metals

Published:2016-06 Issue: Volume:118 Page:259-268
ISSN:0927-0256
Container-title:Computational Materials Science
language:en
Short-container-title:Computational Materials Science

Author:

Huber Liam,Grabowski Blazej,Militzer Matthias,Neugebauer Jörg,Rottler Jörg

Funder

Natural Sciences and Engineering Research Council of Canada

MagNET

European Research Council

Publisher

Elsevier BV

Subject

Computational Mathematics,General Physics and Astronomy,Mechanics of Materials,General Materials Science,General Chemistry,General Computer Science

Reference33 articles.

1. Multiscale simulations in simple metals: A density-functional-based methodology

2. Quantum mechanics/molecular mechanics methodology for metals based on orbital-free density functional theory

3. An improved QM/MM approach for metals

4. Error analysis and applications of a general QM/MM approach

5. Multiscale quantum/atomistic coupling using constrained density functional theory

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1. Theoretical study of synergistic effect of P and Mg on the cohesive properties of Ni3Al grain boundaries;Computational Materials Science;2024-03

2. Screw dislocation core interaction with C or Nb in γ-TiAl: A multiscale study;Acta Materialia;2024-03

3. Viewpoint: Can symmetric tilt grain boundaries represent polycrystals?;Scripta Materialia;2023-12

4. Segregation to α2/γ interfaces in TiAl alloys: A multiscale QM/MM study;Physical Review Materials;2023-06-23

5. UniversalQM/MMapproaches for general nanoscale applications;WIREs Computational Molecular Science;2023-02

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