Sökning: "interatomic model potentials"

Visar resultat 1 - 5 av 9 avhandlingar innehållade orden interatomic model potentials.

  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. Significance of grain boundaries for transport phenomena in graphene and proton-conducting barium zirconate

    Författare :Edit Ahlberg Helgee; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; graphene; density functional theory; phonons; proton conduction; grain boundaries; BaZrO3; interatomic model potentials;

    Sammanfattning : Grain boundaries can have a significant influence on the properties of polycrystalline materials. When determining the type and extent of this influence it is frequently useful to employ computational methods such as density functional theory and molecular dynamics, which can provide models of the grain boundary structure at the atomistic level. LÄS MER

  4. 3. Ab initio Interlayer Potentials For Metals and Alloys

    Författare :Fuyang Tian; Levente Vitos; Nanxian Chen; Docent Kalevi Kokko; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Mobius inversion; Potentials; EMTO; Järnvägsgruppen - Effektiva tågsystem för godstrafik; Järnvägsgruppen - Effektiva tågsystem för godstrafik; Järnvägsgruppen - Effektiva tågsystem för persontrafik; Järnvägsgruppen - Effektiva tågsystem för persontrafik;

    Sammanfattning : Many modern materials and material systems are layered. The properties related to layers are connected to interactions between atomic layers. In the present thesis, we introduce the interlayer potential (ILP), a novel model potential which fully describes the interaction between layers. LÄS MER

  5. 4. Atomistic modeling of interfaces in WC-Co cemented carbides

    Författare :Martin Petisme; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; analytic bond order potentials; weing; WC-Co; grain boundary sliding; grain boundaries; density functional theory; molecular dynamics; interfaces; cemented carbides;

    Sammanfattning : Grain and phase boundaries are crucial in understanding the properties of real materials. In this thesis, interfaces in WC–Co cemented carbide are modeled atomistically using density functional theory (DFT) and analytic interatomic potentials. LÄS MER

  7. 5. Simulation of radiation damage in Fe and Fe-Cr

    Författare :Christina Lagerstedt; Jan Wallenius; Cristophe Domain; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik;

    Sammanfattning : Steel is an important structural material in nuclear reactors used for example in pressure vessels and fast reactor cladding. In reactor environments it has been observed that ferritic steels are more resistant to swelling than the austenitic steels typically used. LÄS MER