Ausgabe 23/2022
Special Issue: Computational Materials Design; Edited by Ghanshyam Pilania, Bryan R. Goldsmith, Mina Yoon, and Avinash M. Dongare
Inhalt (22 Artikel)
Recent advances in computational materials design: methods, applications, algorithms, and informatics
Ghanshyam Pilania, Bryan R. Goldsmith, Mina Yoon, Avinash M. Dongare
Review of computational approaches to predict the thermodynamic stability of inorganic solids
Christopher J. Bartel
The effect of Cr alloying on defect migration at Ni grain boundaries
Blas P. Uberuaga, Pauline Simonnin, Kevin M. Rosso, Daniel K. Schreiber, Mark Asta
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, Sanket A. Deshmukh
Dissociating the phononic, magnetic and electronic contributions to thermal conductivity: a computational study in alpha-iron
S. Nikolov, J. Tranchida, K. Ramakrishna, M. Lokamani, A. Cangi, M. A. Wood
Virtual texture analysis to investigate the deformation mechanisms in metal microstructures at the atomic scale
Avanish Mishra, Marco J. Echeverria, Ke Ma, Shayani Parida, Ching Chen, Sergey Galitskiy, Avinash M. Dongare
Insights into structural difference between sodium polyacrylate PAA and sodium polymethacrylate PMA in salt solutions investigated by molecular simulations
Abhishek Kumar Gupta, Siddhant Gohil
Phase-field dislocation modeling of cross-slip
Lauren T. W. Fey, Abigail Hunter, Irene J. Beyerlein
Phase-field approach to simulate BCC-B2 phase separation in the AlnCrFe2Ni2 medium-entropy alloy
Yuri Amorim Coutinho, Anil Kunwar, Nele Moelans
Multi-scale modeling of solute atom strengthening using 3D discrete dislocation dynamics
Abu Bakar Siddique, Tariq A. Khraishi
Bottom-up coarse-grain modeling of nanoscale shear bands in shocked α-RDX
Sergei Izvekov, James P. Larentzos, John K. Brennan, Betsy M. Rice
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
Strong Zeeman splitting in orbital-hybridized valleytronic interfaces
Steven T. Hartman, Ghanshyam Pilania
Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods
Mariia Karabin, Wasim Raja Mondal, Andreas Östlin, Wai-Ga D. Ho, Vladimir Dobrosavljevic, Ka-Ming Tam, Hanna Terletska, Liviu Chioncel, Yang Wang, Markus Eisenbach
Realizing high thermoelectric performance in p-type RbZn4P3 Zintl compound: a first-principles investigation
Sangeeta, Ramesh Kumar, Mukhtiyar Singh
Ultralow diffusion barrier of double transition metal MoWC monolayer as Li-ion battery anode
Veenu Mehta, Hardev S. Saini, Sunita Srivastava, Manish K. Kashyap, K. Tankeshwar
A powerful approach to develop nitrogen-doped graphene sheets: theoretical and experimental framework
Suresh Kumar Vemuri, Harsh Chaliyawala, Abhijit Ray, Indrajit Mukhopadhyay
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, Neethinathan Johnee Britto, Shanmugam Murali Krishnan, Gunasekaran Velmurugan, Madhavan Jaccob
Accelerated screening of functional atomic impurities in halide perovskites using high-throughput computations and machine learning
Arun Mannodi-Kanakkithodi, Maria K. Y. Chan
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, Asad Ullah, Hao Wang, Guilin Wu
The numerical research on the effect of ultrasonic field on metallic powders produced by the ultrasonic-assisted electrical discharge process
Faming Lin, Yifan Liu, Xingguo Song, Xiaohong Liu, Xianglong Li
Drug repurposing for SARS-CoV-2: a high-throughput molecular docking, molecular dynamics, machine learning, and DFT study
Jatin Kashyap, Dibakar Datta