Computational Materials Design
In this topical collection (22 articles)
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Computational Materials Design
Review of computational approaches to predict the thermodynamic stability of inorganic solids
Christopher J. Bartel Pages 10475-10498 -
Computational Materials Design
The effect of Cr alloying on defect migration at Ni grain boundaries
Blas P. Uberuaga, Pauline Simonnin, Kevin M. Rosso… Pages 10499-10516 -
Computational Materials Design
Investigation of structure and dynamics of water confined between hybrid layered materials of graphene, boron nitride, and molybdenum disulfide
Abhishek T. Sose, Esmat Mohammadi, Fangxi Wang… Pages 10517-10534 -
Computational Materials Design
Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron
S. Nikolov, J. Tranchida, K. Ramakrishna, M. Lokamani… Pages 10535-10548 -
Computational Materials Design
Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale
Avanish Mishra, Marco J. Echeverria, Ke Ma, Shayani Parida… Pages 10549-10568 -
Computational Materials Design
Insights into structural difference between sodium polyacrylate PAA and sodium polymethacrylate PMA in salt solutions investigated by molecular simulations
Abhishek Kumar Gupta, Siddhant Gohil Pages 10569-10584 -
Computational Materials Design
Phase-field dislocation modeling of cross-slip
Lauren T. W. Fey, Abigail Hunter, Irene J. Beyerlein Pages 10585-10599 -
Computational Materials Design
Phase-field approach to simulate BCC-B2 phase separation in the AlnCrFe2Ni2 medium-entropy alloy
Yuri Amorim Coutinho, Anil Kunwar, Nele Moelans Pages 10600-10612 -
Computational Materials Design
Multi-scale modeling of solute atom strengthening using 3D discrete dislocation dynamics
Abu Bakar Siddique, Tariq A. Khraishi Pages 10613-10626 -
Computational Materials Design
Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX
Sergei Izvekov, James P. Larentzos, John K. Brennan… Pages 10627-10648 -
Computational Materials Design
Estimation of fatigue crack initiation in the very high cycle fatigue regime for AA7075-T6 alloy using crystal plasticity finite element method
Bin Li, Tao Gao, Hongqian Xue, Zhidan Sun Pages 10649-10663 -
Computational Materials Design
Strong Zeeman splitting in orbital-hybridized valleytronic interfaces
Steven T. Hartman, Ghanshyam Pilania Pages 10664-10676 -
Computational Materials Design
Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods
Mariia Karabin, Wasim Raja Mondal, Andreas Östlin… Pages 10677-10690 -
Computational Materials Design
Realizing high thermoelectric performance in p-type RbZn4P3 Zintl compound: a first-principles investigation
Sangeeta, Ramesh Kumar, Mukhtiyar Singh Pages 10691-10701 -
Computational Materials Design
Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode
Veenu Mehta, Hardev S. Saini, Sunita Srivastava… Pages 10702-10713 -
Computational Materials Design
A powerful approach to develop nitrogen-doped graphene sheets: theoretical and experimental framework
Suresh Kumar Vemuri, Harsh Chaliyawala, Abhijit Ray… Pages 10714-10723 -
Computational Materials Design
Delineating the effect of substituent and π-bridge flip on the photophysical properties of pyrene derivatives: answers from DFT/TD-DFT calculations
Murugesan Panneerselvam, Arunkumar Kathiravan… Pages 10724-10735 -
Computational Materials Design
Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning
Arun Mannodi-Kanakkithodi, Maria K. Y. Chan Pages 10736-10754 -
Computational Materials Design
A data-driven machine learning approach to predict the hardenability curve of boron steels and assist alloy design
Xiaoxiao Geng, Zhuo Cheng, Shuize Wang, Chongkuo Peng… Pages 10755-10768
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