Browsing Artikel und Monographien by Subject "ab initio calculations"
Now showing items 1-2 of 2
2005-07-11ZeitschriftenartikelGas-Phase Infrared Spectrum of the Protonated Water Dimer: Molecular Dynamics Simulation and Accuracy of the Potential Energy Surface
2021-07-29ZeitschriftenartikelInfluence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys We present first-principles calculations of carbon-doped TiAl alloys. The effect of carbon on the structural, electronic, and elastic behavior of the γ phase (L10 structure) of TiAl is investigated. The calculated enthalpy ...