Volume 57, Issue 23

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June 2022

Special Issue: Computational Materials Design; Edited by Ghanshyam Pilania, Bryan R. Goldsmith, Mina Yoon, and Avinash M. Dongare

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22 articles in this issue

Recent advances in computational materials design: methods, applications, algorithms, and informatics
Ghanshyam Pilania
Bryan R. Goldsmith
Avinash M. Dongare
Editorial 11 June 2022 Pages: 10471 - 10474
Part of 2 collections:

Editorial

Computational Materials Design
Review of computational approaches to predict the thermodynamic stability of inorganic solids
Christopher J. Bartel
Computational Materials Design 01 February 2022 Pages: 10475 - 10498
Part of 1 collection:

Computational Materials Design
The effect of Cr alloying on defect migration at Ni grain boundaries
Blas P. Uberuaga
Pauline Simonnin
Mark Asta
Computational Materials Design Open access 01 January 2022 Pages: 10499 - 10516
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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
Sanket A. Deshmukh
Computational Materials Design 09 April 2022 Pages: 10517 - 10534
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Computational Materials Design
Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron
S. Nikolov
J. Tranchida
M. A. Wood
Computational Materials Design Open access 03 February 2022 Pages: 10535 - 10548
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Computational Materials Design
Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale
Avanish Mishra
Marco J. Echeverria
Avinash M. Dongare
Computational Materials Design 21 April 2022 Pages: 10549 - 10568
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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
Computational Materials Design 03 January 2022 Pages: 10569 - 10584
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Computational Materials Design
Phase-field dislocation modeling of cross-slip
Lauren T. W. Fey
Abigail Hunter
Irene J. Beyerlein
Computational Materials Design 03 January 2022 Pages: 10585 - 10599
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Computational Materials Design
Phase-field approach to simulate BCC-B2 phase separation in the Al_nCrFe₂Ni₂ medium-entropy alloy
Yuri Amorim Coutinho
Anil Kunwar
Nele Moelans
Computational Materials Design Open access 24 March 2022 Pages: 10600 - 10612
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Computational Materials Design
Multi-scale modeling of solute atom strengthening using 3D discrete dislocation dynamics
Abu Bakar Siddique
Tariq A. Khraishi
Computational Materials Design 10 March 2022 Pages: 10613 - 10626
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Computational Materials Design
Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX
Sergei Izvekov
James P. Larentzos
Betsy M. Rice
Computational Materials Design 23 March 2022 Pages: 10627 - 10648
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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
Zhidan Sun
Computational Materials Design 03 January 2022 Pages: 10649 - 10663
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Computational Materials Design
Strong Zeeman splitting in orbital-hybridized valleytronic interfaces
Steven T. Hartman
Ghanshyam Pilania
Computational Materials Design 03 January 2022 Pages: 10664 - 10676
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Computational Materials Design
Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods
Mariia Karabin
Wasim Raja Mondal
Markus Eisenbach
Computational Materials Design 07 May 2022 Pages: 10677 - 10690
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Computational Materials Design
Realizing high thermoelectric performance in p-type RbZn₄P₃ Zintl compound: a first-principles investigation
Sangeeta
Ramesh Kumar
Mukhtiyar Singh
Computational Materials Design 09 February 2022 Pages: 10691 - 10701
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Computational Materials Design
Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode
Veenu Mehta
Hardev S. Saini
K. Tankeshwar
Computational Materials Design 09 May 2022 Pages: 10702 - 10713
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Computational Materials Design
A powerful approach to develop nitrogen-doped graphene sheets: theoretical and experimental framework
Suresh Kumar Vemuri
Harsh Chaliyawala
Indrajit Mukhopadhyay
Computational Materials Design 07 May 2022 Pages: 10714 - 10723
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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
Madhavan Jaccob
Computational Materials Design 29 March 2022 Pages: 10724 - 10735
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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
Computational Materials Design 04 March 2022 Pages: 10736 - 10754
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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
Guilin Wu
Computational Materials Design 12 April 2022 Pages: 10755 - 10768
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Computational Materials Design
The numerical research on the effect of ultrasonic field on metallic powders produced by the ultrasonic-assisted electrical discharge process
Faming Lin
Yifan Liu
Xianglong Li
Computational Materials Design 04 March 2022 Pages: 10769 - 10779
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Computational Materials Design
Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study
Jatin Kashyap
Dibakar Datta
Computational Materials Design 27 April 2022 Pages: 10780 - 10802
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Computational Materials Design

Volume 57, Issue 23

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