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Articles by keyword: «Ab Initio»

• A Re-Interpretation of the Direct Methods Sum Function
  Published in: European Powder Diffraction EPDIC 7 (p77)
• Ab Initio Simulations of the Nucleation of Single-Walled Carbon Nanotubes
  Published in: Nanoscience and Technology (p1037)
• Ab Initio Study on the Structure of Mg-Li Alloys
  Published in: Magnesium Alloys 2000 (p49)
• Ab-Initio Study on Adsorption and Diffusion of Au Atoms on Clean Si(001) and H-Si(001) Surface
  Published in: High-Performance Ceramics V (p1699)
• Analysis of the Alloying System in Ni-Base Superalloys Based on Ab Initio Study of Impurity Segregation to Ni Grain Boundary
  Published in: Euro Superalloys 2010 (p192)
• Anisotropy of the Vacancy Migration in Ti, Zr and Hf Hexagonal Close-Packed Metals from First Principles
  Published in: MULTISCALE KINETIC MODELLING OF MATERIALS (p75)
• Characterization of Nucleation Sites in Nitrogen Doped Czochralski Silicon by Density Functional Theory and Molecular Mechanics
  Published in: Gettering and Defect Engineering in Semiconductor Technology X (p99)
• Chlorine in SiC: Experiment and Theory
  Published in: Silicon Carbide and Related Materials 2011 (p229)
• Comparative Ab Initio Study of Point Defect Energies and Atom Migration Profiles in the L1₂-Ordered Intermetallic Compounds Ni₃Al, Ni₃Ga, Pt₃Ga, Pt₃In
  Published in: Diffusion in Materials - DIMAT2004 (p133)
• Computational Study of GaAs Microclusters
  Published in: Modeling of Materials (p177)
• Density Functional Theory and Ab Initio Molecular Dynamics Study of the Effect of Ti and Zr Transition Metals in D0₃ Fe₃Al
  Published in: THERMEC 2011 (p1095)
• Effect of C on Vacancy Migration in α-Iron
  Published in: Theory, Modeling and Numerical Simulation (p157)
• Energetics and Kinetics of Defects and Impurities in Silicon from Atomistic Calculations
  Published in: Gettering and Defect Engineering in Semiconductor Technology XI (p125)
• First-Principle Calculation of Monovacancy and Divacancy Interactions with Atomic Oxygen in Nickel: Thermal Expansion Effects
  Published in: Diffusion in Materials - DIMAT2008 (p747)
• First-Principles Studies on Grain Boundary Energies of [110] Tilt Grain Boundaries in Aluminum
  Published in: PRICM 6 (p1837)