Validation of Potential Models for Li2O in Classical Molecular Dynamics Simulation

Journal Article · Wed Aug 01 00:00:00 EDT 2007 · Journal of Nuclear Materials, 367-370:263-268

DOI:https://doi.org/10.1016/j.jnucmat.2007.03.139· OSTI ID:917946

Oda, Takuji; Oya, Yasuhisa; Tanaka, Satoru; Weber, William J

Four Buckingham-type pairwise potential models for Li2O were assessed by molecular static and dynamics simulations. In the static simulation, all models afforded acceptable agreement with experimental values and ab initio calculation results for the crystalline properties. Moreover, the superionic phase transition was realized in the dynamics simulation. However, the Li diffusivity and the lattice expansion were not adequately reproduced at the same time by any model. When using these models in future radiation simulation, these features should be taken into account, in order to reduce the model dependency of the results.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 917946
• Report Number(s): PNNL-SA-57469; JNUMAM; 8208; KC0201020; TRN: US200817%%911
• Journal Information: Journal of Nuclear Materials, 367-370:263-268, Vol. 367-370; ISSN 0022-3115
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
MATHEMATICAL MODELS
VALIDATION
LITHIUM OXIDES
MOLECULAR DYNAMICS METHOD
PHASE TRANSFORMATIONS
CRYSTAL STRUCTURE
Molecular dynamics
Lithium oxide
Environmental Molecular Sciences Laboratory