Sökning: "Ab initio"

Visar resultat 41 - 45 av 330 avhandlingar innehållade orden Ab initio.

1. 41. Density Functional Theory Calculations for Graphene-based Gas Sensor Technology

   Författare :Karim Elgammal; Anna Delin; Giuseppe Iannaccone; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; graphene; ab-initio; humidity; carbon dioxide; substrate; DFT; vdW; first-principle; simulation; calculations; Fysik; Physics;

   Sammanfattning : Nowadays, electronic devices span a diverse pool of applications, especially when getting smaller and smaller satisfying the more than Moore paradigm. To further develop this, studies focusing on material design toward electronic devices are crucial. LÄS MER

3. 42. Thermodynamic and kinetic properties of Fe-Cr and TiC-ZrC alloys from Density Functional Theory

   Författare :Vsevolod Razumovskiy; Pavel Korzhavyi; Andrei Ruban; Malin Selleby; Sergei Dudarev; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; ab initio; first principles; point defects; vacancy clusters; alloys; steels; iron; carbides; diffusion; phase diagram; density functional theory; elastic constants; elastic properties; thermodynamic modelling;

   Sammanfattning : The complete and accurate thermodynamic and kinetic description of any systemis crucialfor understanding and predicting its properties. A particular interest is in systemsthat are used for some practical applications and have to be constantly improved usingmodification of their composition and structure. LÄS MER

4. 43. Defects in Austenitic Steels and Hard Metals - A DFT-based Study

   Författare :Ruiwen Xie; Levente Vitos; Ilja Turek; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; defects; austenitic steels; cemented carbides; ab-initio; Teknisk materialvetenskap; Materials Science and Engineering;

   Sammanfattning : Materials are never 100% pure due to the limitation of purification method or manufacturing process. Nor are they perfect, especially under deformation. The present work aims to explore different roles played by the defects in austenitic steels and hard metals. LÄS MER

5. 44. Ab initio Investigation of Al-doped CrMnFeCoNi High-Entropy Alloys

   Författare :Xun Sun; Levente Vitos; Andreas Blomqvist; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; High-entropy alloys; Phase stability; Elastic anisotropy; Brittle ductile transition; Pugh criterion; First-principles calculation; Teknisk materialvetenskap; Materials Science and Engineering;

   Sammanfattning : High-entropy alloys (HEAs) represent a special group of solid solutions containing five or more principal elements. The new design strategy has attracted extensive attention from the materials science community. The design and development of HEAs with desired properties have become an important subject in materials science and technology. LÄS MER

7. 45. Developing semi-empirical ab initio based potentials in materials modeling

   Författare :Jie Fu; Anatoly Belonoshko; Michael Odelius; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Fysik; Physics;

   Sammanfattning : Ab initiocalculation based on density function theory (DFT) is an accu-rate and efficient method for modelling material properties. It is performedby solving the Shrödinger equations with a few assumptions to obtain thephysical properties of the system. It is very computational demanding whendealing with large systems or long-time simulations. LÄS MER