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1. 1. Ab initio prediction of the mechanical properties of alloys

   Författare :Guisheng Wang; Levente Vitos; Qing-Miao Hu; Douglas Irving; KTH; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Industriell ekonomi och organisation; Industrial Engineering and Management;

   Sammanfattning : At the time of the 50th anniversary of the Kohn-Sham method, ab initio calculations based on density functional theory have formed an accurate, efficient, and reliable method to work on the properties of engineering materials. In this thesis, we use the exact muffin-tin orbitals method combined with the coherent-potential approximation to study the mechanical properties of high-technology materials. LÄS MER