Sökning: "Dario Alfè"

Hittade 2 avhandlingar innehållade orden Dario Alfè.

1. 1. Studies of Material Properties using Ab Initio and Classical Molecular Dynamics

   Författare :Love Koči; Börje Johansson; Rajeev Ahuja; Dario Alfè; Uppsala universitet; []
   Nyckelord :Atomic and molecular physics; molecular dynamics; phase transitions; melting; elasticity; equation of state; metals; rare gases; Atom- och molekylfysik;

   Sammanfattning : In this thesis, material properties have been examined under extreme conditions in computer-based calculations.The research on iron (Fe), nickel (Ni), and ferropericlase (Mg1-xFexO) are not only important for our understanding of the Earth, but also for an improved knowledge of these materials per se. LÄS MER

3. 2. Electronic Structure and Lattice Dynamics of Elements and Compounds

   Författare :Petros Souvatzis; Olle Eriksson; Anna Delin; Dario Alfé; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Atomic and molecular physics; electronic structure; lattice dynamics; first-principles theory; self-consistent lattice dynamical calculation; elasticity; super plasticity; electronic topological transition; equation of state; Atom- och molekylfysik;

   Sammanfattning : The elastic constants of Mg(1-x)AlxB2 have been calculated in the regime 0.... LÄS MER