Sökning: "atom-in-jellium"

Hittade 2 avhandlingar innehållade ordet atom-in-jellium.

  1. 1. Interatomic total-energy potentials for atomistic simulations of metallic systems

    Författare :Jan Hartford; Chalmers tekniska högskola; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; materials science; atom-in-jellium; atomistic approaches; DFT; GGA-PW91; density functional; effective medium theory; EMT; inhomogeneous electron gas; model potential; generalized gradient approximation;

    Sammanfattning : .... LÄS MER

  3. 2. Total Energy Calculations for Predictive Modeling of Crystalline Materials Strength

    Författare :Jan Hartford; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Materials properties depend on phenomena in a hierarchical order from atomic to macroscopic scales. This thesis studies possibilities for electron-structure and total-energy calculations to provide results that are valuable for the modeling of crystalline materials strength. LÄS MER