Search for dissertations about: "interatomic potentials"

Showing result 1 - 5 of 15 swedish dissertations containing the words interatomic potentials.

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

   Author : Jan Hartford; Chalmers tekniska högskola; []
   Keywords : 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;

   Abstract : .... READ MORE

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

   Author : Fuyang Tian; Levente Vitos; Nanxian Chen; Docent Kalevi Kokko; KTH; []
   Keywords : 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;

   Abstract : 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. READ MORE

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

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

   Abstract : 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. READ MORE

6. 4. Atomistic simulation and experimental studies of transition metal systems involving carbon and nitrogen

   Author : Jiaying Xie; Seshadri Seetharaman; Oleg Ostrovski; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Transition metal carbides; Transition metal nitrides; Transition metal carbo-nitrides; Lattice inversion method; Interatomic potential; Atomistic simulation; Metallurgical process engineering; Metallurgisk processteknik;

   Abstract : The present work was initiated to investigate the stability, structural and thermodynamic properties of transition metal carbides, nitrides and carbo-nitrides by atomistic simulations and experimentations. The interatomic pair potentials of Cr-Cr, Mn-Mn, Fe-Fe, C-C, Cr-C, Mn-C, Fe-C, Cr-Fe, Cr-N and Mn-N were inverted by the lattice inversion method and ab initio cohesive energies, and then employed to investigate the properties of Cr-, Mn- and Fe-carbides by atomistic simulations in this work. READ MORE

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

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

   Abstract : 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. READ MORE