Atomistic models for scintillator discovery

Proceedings of SPIE - The International Society for Optical Engineering

Volumn 7806, Issue , 2010, Pages

  Zhou, X W ^a   Doty, F Patrick ^a   Yang, P ^b  

^a SANDIA NATIONAL LABORATORIES   (United States)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

charge transfer; crystal stability criterion; electronegativity effect; Elpasolites; interatomic potential; LaBr3; mechanical properties; molecular dynamics

Indexed keywords

ATOMISTIC MODELS; BRITTLE MATERIALS; CRYSTAL STABILITY CRITERION; CUBIC CRYSTAL; DESIGN GOAL; ELPASOLITES; FRACTURE MECHANISMS; HARSH ENVIRONMENT; INTERATOMIC POTENTIAL; IONIC COMPOUNDS; ISOTROPIC OPTICAL PROPERTIES; LABR3; LANTHANIDES; LANTHANUM BROMIDE; LARGE CRYSTAL; LOWER COST; MULTI-ELEMENT; PRODUCTION COST; RECENT PROGRESS; SCINTILLATION PROPERTIES; TRIAL-AND-ERROR APPROACH;

ALKALI HALIDES; BRITTLE FRACTURE; BROMINE COMPOUNDS; CHARGE TRANSFER; CHEMICAL BONDS; CRYSTALS; DYNAMICS; ELECTRONEGATIVITY; ION EXCHANGE; MASS TRANSFER; MOLECULAR DYNAMICS; OPTICAL PROPERTIES; RARE EARTH ELEMENTS; SCINTILLATION; STABILITY CRITERIA;

MECHANICAL PROPERTIES;

EID: 78049414046     PISSN: 0277786X     EISSN: None     Source Type: Conference Proceeding    
DOI: 10.1117/12.864152     Document Type: Conference Paper

References (14)

1. 3+ under selective VUV excitation", Opt. Mater. 27(6), 1131-1137 (2005).
2. Goldschmidt, V. M., [Geochemisce Verterlungsgesetze der Elemente], Norske Videnskap, Oslo, (1927).
3. Bhalla, A. S., Guo, R. and Roy, R., "The perovskite structure - a review of its role in ceramic science and technology", Mat. Res. Innovat. 4(1), 3-26 (2000).
4. Meyer, G., "The synthesis and structures of complex rare-earth-halides", Prog. Sol. St. Chem. 14(3), 141-219 (1982).
5. Moses, W. W., "Current trends in scintillator detectors and materials", Nucl. Instrum. Methods Phys. Res. A 487(1), 123-128 (2002).
6. Peurrung, A., "Material science for nuclear detection", Mater. Today 11(3), 50-54 (2008).
7. 3", J. Cryst. Growth 310(7), 2085-2089 (2008).
8. 6", submitted.
9. rd ed., Vol. 2, inorganic compounds], U. S. Department of Commerce, National Bureau of Standards, and Joint Committee on Powder Diffraction Standards, U. S. A., (1973).
10. Streitz, F. H. and Mintmire, J. W., "Electrostatic potentials for metal-oxide surfaces and interfaces", Phys. Rev. B 50(16), 11996-12003 (1984).
11. Rappe, A. K. and Goddard, W. A., "Charge equilibration for molecular-dynamics simulations", J. Phys. Chem. 95(8), 3358-3363 (1991).
12. Zhou, X. W., Wadley, H. N. G., Filhol, J. - S. and Neurock, M. N., "Modified charge transfer - embedded atom method potential for metal/metal oxide systems", Phys. Rev. B 69(3), 35402-20 (2004).
13. Zhou, X. W. and Doty, F. P., "Embedded-ion method: An analytical energy-conserving charge-transfer interatomic potential and its application to the La-Br system", Phys. Rev. B 78(22), 224307-12 (2008).
14. Albe, K., Nord, J. and Nordlund, K., "Dynamic charge-transfer bond-order potential for gallium nitride", Phil. Mag. 89(34), 3477-3497 (2009).