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Ab-initio simulation of elastic constants for some ceramic materials

✍ Scribed by M. Iuga; G. Steinle-Neumann; J. Meinhardt

Book ID
111622299
Publisher
Springer
Year
2007
Tongue
English
Weight
192 KB
Volume
58
Category
Article
ISSN
1434-6036

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Use of molecular dynamics simulations wi
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The deuterium quadrupole coupling constant and asymmetry parameter in heavy water were determined using ab initio SCF calculations. Snapshots from a molecular dynamics simulation were used to give liquid water cluster configurations and the influence of simulation parameters on the quadrupole coupli