Original Research
Published on 16 Sep 2021
Data-Driven Discovery of 2D Materials for Solar Water Splitting
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2021.679269
- 6,518 views
- 19 citations
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200 articles
articles
Original Research
Published on 10 Aug 2021
Surface and Size Effects on the Behaviors of Point Defects in Irradiated Crystalline Solids
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2021.684862
- 6,351 views
- 8 citations
Original Research
Published on 06 Jul 2021
Determination of Vacancy Formation Energies in Binary UZr Alloys Using Special Quasirandom Structure Methods
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2021.692660
- 4,785 views
- 5 citations
Original Research
Published on 05 Jul 2021
Strain Effects on the Diffusion Properties of Near-Surface Self-Interstitial Atoms and Adatoms in Tungsten
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2021.678858
- 3,553 views
- 2 citations
Original Research
Published on 10 Jun 2021
Determination of Thermal Expansion, Defect Formation Energy, and Defect-Induced Strain of α-U Via ab Initio Molecular Dynamics
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2021.661387
- 5,571 views
- 15 citations
Original Research
Published on 01 Jun 2021
Machine Learning Based Methodology to Predict Point Defect Energies in Multi-Principal Element Alloys
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2021.673574
- 7,037 views
- 35 citations
Original Research
Published on 31 May 2021
Microstructure-Dependent Rate Theory Model of Radiation-Induced Segregation in Binary Alloys
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2021.682686
- 3,454 views
- 5 citations
Original Research
Published on 26 Feb 2021
BIC-Based Data-Driven Rail Track Deterioration Adaptive Piecewise Modeling Framework
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2021.620484
- 2,505 views
- 4 citations
Original Research
Published on 23 Feb 2021
Ferromagnetism With High Curie Temperature of Cu Doped LiMgN New Dilute Magnetic Semiconductors
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.595953
- 3,856 views
- 8 citations
Original Research
Published on 22 Feb 2021
The Self-Healing Performance of Carbon-Based Nanomaterials Modified Asphalt Binders Based on Molecular Dynamics Simulations
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.599551
- 5,358 views
- 24 citations
Original Research
Published on 18 Feb 2021
Insight Into the Strengthening Mechanism of the Al-Induced Cross-Linked Calcium Aluminosilicate Hydrate Gel: A Molecular Dynamics Study
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.611568
- 6,438 views
- 29 citations
Original Research
Published on 08 Feb 2021
Simulation of the Flowability of Fresh Concrete by Discrete Element Method
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.603154
- 6,752 views
- 34 citations
Editorial
Published on 15 Jan 2021
Editorial: Computational Modeling of Spintronic Materials
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.634712
- 2,505 views
- 2 citations
Original Research
Published on 14 Jan 2021
Quantifying the High-Temperature Separation Behavior of Lamellar Interfaces in γ-Titanium Aluminide Under Tensile Loading by Molecular Dynamics
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.602567
- 3,413 views
- 10 citations
Original Research
Published on 10 Nov 2020
Subtle Variations of the Electronic Structure and Mechanical Properties of High Entropy Alloys With 50% Carbon Composites
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.575262
- 4,781 views
- 10 citations
Original Research
Published on 05 Oct 2020
Optimum Design of High-Strength Concrete Mix Proportion for Crack Resistance Using Artificial Neural Networks and Genetic Algorithm
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.590661
- 6,832 views
- 20 citations
Original Research
Published on 29 Sep 2020
Mechanical Properties and Microstructure of Reinforced Passivation Film: A Reactive Molecular Dynamics Study
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.523126
- 4,271 views
- 6 citations
Original Research
Published on 24 Sep 2020
Hypothetical P63/mmc-Type CsCrCl3 Ferromagnet: Half-Metallic Property and Nodal Surface State
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.00262
- 2,839 views
- 1 citation
Original Research
Published on 21 Sep 2020
Numerical Simulation of Water Transport in Unsaturated Recycled Aggregate Concrete
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.560621
- 3,792 views
- 11 citations
Original Research
Published on 17 Sep 2020
Coupled Transport of Sulfate and Chloride Ions With Adsorption Effect: A Numerical Analysis
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.536517
- 4,310 views
- 16 citations
Original Research
Published on 08 Sep 2020
Screening Out Reactivity-Promoting Candidates for γ-Ca2SiO4 Carbonation by First-Principles Calculations
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.00299
- 3,715 views
- 14 citations
Review
Published on 04 Aug 2020
Smart Polymers for Advanced Applications: A Mechanical Perspective Review
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.00196
- 30,965 views
- 82 citations
Original Research
Published on 16 Jun 2020
Tailoring the Band Gap in Codoped GaN Nanosheet From First Principle Calculations
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.00124
- 4,417 views
- 12 citations
Original Research
Published on 16 Jun 2020
Theoretical Design for the Non-Toxic and Earth-Abundant Perovskite Solar Cell Absorber Materials
in Computational Materials Science
Frontiers in Materials
doi 10.3389/fmats.2020.00168
- 5,886 views
- 14 citations