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Fully transferable interatomic potentials for large-scale computer simulations of simple metal oxides: Application to MgO

Abstract:

Large scale computer simulations (those involving explicit consideration of a large number of atoms and/or very long simulation times) are needed in order to get a proper understanding of many material properties (phase transitions, transport properties, etc.). Given the computational cost associated with ab initio electronic structure codes, computational materials science and geoscience would greatly benefit from the availability of transferable, parameterized interatomic potentials. In thi...

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Publication status:
Published

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Publisher copy:
10.1103/PhysRevB.70.245103

Authors


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Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Role:
Author
Journal:
Physical Review B More from this journal
Volume:
70
Issue:
24
Pages:
1-6
Publication date:
2004-12-01
DOI:
EISSN:
1550-235X
ISSN:
1098-0121
Language:
English
Pubs id:
pubs:369762
UUID:
uuid:1d81e7fc-1295-4d27-9241-38850b1c25a0
Local pid:
pubs:369762
Source identifiers:
369762
Deposit date:
2013-11-16

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