Please use this identifier to cite or link to this item:
Title: First Principles Pseudopotential Calculations on Aluminum and Aluminum Alloys
Authors: Davenport, J W
Chetty, N
Marr, R B
Narasimhan, Shobhana
Pasciak, J E
Peierls, R F
Weinert, M
Keywords: 36 Materials Science
99 General And Miscellaneous - Mathematics
Computing And Information Science
Aluminium Base Alloys
Lattice Parameters
Formation Heat
Magnesium Alloys
Iterative Methods
Parallel Processing
Liquid Metals
Theoretical Data
Issue Date: 1994
Publisher: Brookhaven National Laboratory
Citation: Alloy Modeling & Design , 3-12 (1994)
Abstract: Recent advances in computational techniques have led to the possibility of performing first principles calculations of the energetics of alloy formation on systems involving several hundred atoms. This includes impurity concentrations in the 1%range as well as realistic models of disordered materials (including liquids), vacancies, and grain botmdaries. The new techniques involve the use of soft, fully nordocal pseudopotentials. iterative diagonalization, and parallel computing algorithms. This approach has been pioneered by Car and Parrinello. Here we give a review of recent results using parallel and serial algorithms by our group on metallic systems including liquid aluminum and liquid sodium, and also new results on vacancies in aluminum and on aluminummagnesium alloys.
Description: Conference proceedings. Restricted Access.
Appears in Collections:Research Articles (Shobhana Narasimhan)

Files in This Item:
File Description SizeFormat 
  Restricted Access
665.69 kBAdobe PDFView/Open Request a copy

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.