Computer modelling of molecular ionic materials

Current Opinion in Solid State and Materials Science

Volumn 5, Issue 5, 2001, Pages 463-467

  Jackson, Robert A ^a  

^a KEELE UNIVERSITY   (United Kingdom)

Author keywords

Computer modelling; Interatomic potentials; Ionic covalent interactions; Molecular ionic materials

Indexed keywords

COMPUTER MODELING;

EID: 0035198889     PISSN: 13590286     EISSN: None     Source Type: Journal    
DOI: 10.1016/S1359-0286(01)00029-8     Document Type: Article

References (20)

1. A new interatomic potential model for calcite: Applications to lattice dynamics studies, phase transitions and isotopic fractionation
2. A transferable interatomic potential for calcium carbonate
3. 3 polymorphs (calcite and aragonite) fitted to elastic and vibrational data
4. 3
5. Parallel computational and experimental studies of the morphological modification of calcium carbonate by cobalt
6. A shell model for the simulation of rhombohedral carbonate minerals and their point defects
7. Computer modelling of phosphate biominerals - Parameterisation for perfect lattice calculations
8. Computer modelling of phosphate biominerals - Transfer of parameters for interatomic potentials for different polymorphs of divalent metal diphosphates
9. Derivation of potentials for microporous aluminophosphates from the structure and properties of berlinite
10. Deriving empirical potentials for molecular ionic materials
11. A computational mineral physics study of iodine and xenon in chlorapatite
12. Surface relaxations in hydroxy-apatite
13. Molecular dynamics simulation of the structure and properties of lithium phosphate glasses
14. The determination of a transferable interatomic potential for alkali perchlorates and an application to morphological modelling
15. A transferable interatomic potential for alkali chlorates and bromates
16. Prediction of the polar morphology of sodium chlorate using surface-specific attachment energy calculations
17. Computer modelling of ammonium nitrate: I. Development of potentials and calculation of lattice properties
18. Computer modelling of complex molecular ionic materials
19. Calculated bulk and surface properties of sulphates