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Dr Matthew Sale

SALE-Matthew
Dr Matthew Sale
Former student with the University of Sydney

Profile

Matthew Sale joined the former Bragg Institute in 2010 to work on the computational analysis of Li-ion battery materials. At this time, he wrote the 3DBVSMAPPER program which is capable of analysing the ionic conduction properties of thousands of metal-oxide framework materials and other materials.

Matthew has completed his PhD on the computational analysis of functional materials with a focus on density functional theory within VASP. He has performed calculations of the magnetic structure of bulk crystalline solid oxides as well as calculation of ionic conductivity from mean squared displacement/ molecular dynamics and the climbing nudged elastic band method.

Qualifications & Achievements

  • Bachelor of Physics, University of Wollongong, 2005-2009
  • Year-In-Industry Studentship, ANSTO, 2010
  • Masters of Physics, University of Wollongong, 2011-2014

Selected publications

"Screening of the alkali-metal ion containing materials from the Inorganic Crystal Structure Database (ICSD) for high ionic conductivity pathways using the bond valence method", M. Avdeev, M. Sale, S. Adams, R.P. Rao, Solid State Ionics 225 (2012) 43-46

3DBVSMAPPER Program 

 

 

 

3DBVSMAPPER is a program that generates bond-valence sum maps and bond-valence energy landscapes to identify ion-conduction pathways for a given test ion species. It uses the application programming interface provided with Materials Studio and the Perl language. The program currently requires Materials Studio from Accelrys; please email us if this is not available to you. Also, please send any comments, problems or bugs about the program to the following email addresses. Improvements to the program are currently in progress and a new version is expected soon.

"3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes", M. Sale, M. Avdeev, Journal of Applied Crystallography 45 (5) (2012) 1054-1056
Contacts: matthew.sale@ansto.gov.aumaxim.avdeev@ansto.gov.au
New features:

  • Points mode - calculate BVS and BVEL values at atomic positions as well as Global Instability Index (GII) and total structure energy 
  • Split +/- field mode - calculates separate attractive and repulsive fields  

Changelog:

  • Updated constants from Stefan Adams for BVEL method. This may have an effect on BVEL calculations containing elements O, Li and B and several other anions 
  • Updated BVS constants from iucr website http://www.iucr.org/resources/data/datasets/bond-valence-parameters 
  • Removal of +100 value to all VESTA *.grd output 
  • Overhaul of many subroutines  

Known issues:

  • B-value mixing currently not implemented  

AtomisticFileConversion-PERL5

Link to GITHUB page for AtomisticFileConversion-PERL5

Various utilities have been written in PERL to convert files between Materials Studio and VASP as well as other file formats.