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Keyword [First-principles]
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1. Experimental Synthesis Of Novel B-C-N Materials And First-Principles Study Of Their Related Materials
2. First-principles Studies On The Electronic Structure And Properties Of The Energy-Storage Materials
3. Study Of Nanocrystalline Diamond And N-Diamond From Fe Catalyzed Carbon Black Or Carbon Nanotubes
4. Theoretical Study Of Hardness For A3N4(A=Si,C) And Synthesis Of B-C-N Compounds By High Pressure And High Temperature
5. Multi-Scale Calculation And Simulation Of The Microstructure, Phase Transition And Property In Metallic Alloys
6. First-principles Study Of Dislocation Core Structure And Impurity-dislocation Interactions
7. First-Principles Study Of The ABO3-type Rare-Earth Transition-Metal Oxides
8. The Research On Phase Stability And Related Properties Of Magnesium-based Hydrogen Storage Alloys And Mg-Al(Ce) Based Alloys
9. Phase Evolution Under High Pressure And High Temperature And Properties Of B-C-N Compounds
10. First-principles Density-functional Study Of The Field Emission Properties Of Carbon Nanotubes
11. Theoretical Studies On The Au Clusters, Au Nanotubes And Calixarene Molecular Crystal
12. First-Principles Study Of Molecular Symmetry And Chirality: Carbyne Knots And Amino Acids
13. Theory Simulation For Thermodynamic And Solid Solution Properties Of Eare Earth Magnesium Alloys
14. Study On Process And Mechanism Of Ion N-C-O Multielements Penetration In An Atmosphere Of Air And Organic Liquid
15. First-Principles Study Of Interaction Between An Endohedral Atom And A Fullerene Cage
16. Investigation Of High Temperature Oxidation And Improved Surface Protection Of Magnesium Alloys
17. Study On Al-5Ti-1B Master Alloy Prepared Under Ultrasound And α-Al/Diboride Interface
18. Stability Of The Non-equilibrium Binary Alloy Phase Studied By Lattice Dynamics
19. First-Principles Study On Structure And Ideal Strength Of Superhard Material BC2N Under Pressure
20. Ideal Strengths And Hydrogen Storage Of Light Elements Covalent Solids From First Principles Studies
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