Publications
390 results found
Ashley NJ, Parfitt D, Chroneos A, et al., 2009, Mechanisms of nonstoichiometry in HfN<sub>1-<i>x</i></sub>, JOURNAL OF APPLIED PHYSICS, Vol: 106, ISSN: 0021-8979
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- Citations: 9
Chroneos A, Grimes RW, Bracht H, 2009, Fluorine codoping in germanium to suppress donor diffusion and deactivation, JOURNAL OF APPLIED PHYSICS, Vol: 106, ISSN: 0021-8979
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- Citations: 58
Chroneos A, Jiang C, Grimes RW, et al., 2009, <i>E</i> centers in ternary Si<sub>1-<i>x</i>-<i>y</i></sub>Ge<i><sub>x</sub></i>Sn<i><sub>y</sub></i> random alloys, APPLIED PHYSICS LETTERS, Vol: 95, ISSN: 0003-6951
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- Citations: 58
Blair MW, Levy MR, Grimes RW, et al., 2009, Charge compensation in an irradiation-induced phase of δ-Sc<sub>4</sub>Zr<sub>3</sub>O<sub>12</sub>, JOURNAL OF MATERIALS SCIENCE, Vol: 44, Pages: 4754-4757, ISSN: 0022-2461
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- Citations: 6
Gilbert CA, Smith R, Kenny SD, et al., 2009, A theoretical study of intrinsic point defects and defect clusters in magnesium aluminate spinel, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 21, ISSN: 0953-8984
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- Citations: 29
Parfitt DC, Grimes RW, 2009, Predicting the probability for fission gas resolution into uranium dioxide, JOURNAL OF NUCLEAR MATERIALS, Vol: 392, Pages: 28-34, ISSN: 0022-3115
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- Citations: 31
Chroneos A, Jiang C, Grimes RW, et al., 2009, Defect interactions in Sn<sub>1-x</sub>Ge<sub>x</sub> random alloys, APPLIED PHYSICS LETTERS, Vol: 94, ISSN: 0003-6951
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- Citations: 62
Rupasov D, Chroneos A, Parfitt D, et al., 2009, Oxygen diffusion in Sr<sub>0.75</sub>Y<sub>0.25</sub>CoO<sub>2.625</sub>: A molecular dynamics study, PHYSICAL REVIEW B, Vol: 79, ISSN: 2469-9950
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- Citations: 65
Murphy ST, Uberuaga BP, Ball JB, et al., 2009, Cation diffusion in magnesium aluminate spinel, SOLID STATE IONICS, Vol: 180, Pages: 1-8, ISSN: 0167-2738
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- Citations: 34
Chroneos A, Grimes RW, Bracht H, 2009, Impact of germanium on vacancy clustering in germanium-doped silicon, JOURNAL OF APPLIED PHYSICS, Vol: 105, ISSN: 0021-8979
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- Citations: 56
Chroneos A, Bracht H, Grimes RW, et al., 2008, Phosphorous clustering in germanium-rich silicon germanium, Symposium on Front-End Junction and Contact Formation in Future Silicon/Germanium based Devices held at the 2008 E-MRS Spring Meeting, Publisher: ELSEVIER SCIENCE BV, Pages: 72-75, ISSN: 0921-5107
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- Citations: 52
Grimes RW, Kotomin EA, Ashley NJ, et al., 2008, Defect structure and stability in uranium, zirconium and titanium nitrides, Pages: 125-148, ISSN: 0272-9172
Chroneos A, Grimes RW, Bracht H, et al., 2008, Engineering the free vacancy and active donor concentrations in phosphorus and arsenic double donor-doped germanium, JOURNAL OF APPLIED PHYSICS, Vol: 104, ISSN: 0021-8979
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- Citations: 30
Michie EM, Grimes RW, Fong SK, et al., 2008, Predicted energies and structures associated with the mixed calcium strontium fluorapatites, JOURNAL OF SOLID STATE CHEMISTRY, Vol: 181, Pages: 3287-3293, ISSN: 0022-4596
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- Citations: 17
Parfitt DC, Grimes RW, 2008, Predicted mechanisms for radiation enhanced helium resolution in uranium dioxide, JOURNAL OF NUCLEAR MATERIALS, Vol: 381, Pages: 216-222, ISSN: 0022-3115
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- Citations: 44
Lee WE, Roberts JW, Hyatt NC, et al., 2008, Materials Research Society Symposium Proceedings - Scientific Basis for Nuclear Waste Management XXXI: Preface, Materials Research Society Symposium Proceedings, Vol: 1107, ISSN: 0272-9172
Patel AP, Levy MR, Grimes RW, et al., 2008, Mechanisms of nonstoichiometry in Y<sub>3</sub>Al<sub>5</sub>O<sub>12</sub>, APPLIED PHYSICS LETTERS, Vol: 93, ISSN: 0003-6951
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- Citations: 85
Chroneos A, Bracht H, Jiang C, et al., 2008, First-principles calculations of the vibrational and thermal properties of the type-I clathrates Ba8Ga16SixGe30-x and Sr8Ga16SixGe30-x, PHYS REV B, Vol: 78, ISSN: 1098-0121
We have performed density-functional calculations of the vibrational and thermal properties of some of the type-I semiconductor clathrate "alloys" Ba8Ga16SixGe30-x and Sr8Ga16SixGe30-x as a function of Si composition x. We find that the guest-atoms Ba and Sr produce localized vibrational modes lying below 80 cm(-1), which tend to reduce the acoustic bandwidth of the host material. Our results also predict an upshift in the flat optic modes of the host framework as the Si content of the lattice increases and that the guest-atom-associated Einstein temperature in these materials varies with x. Our calculated isotropic atomic displacement parameters as functions of temperature for the guest Ba and Sr atoms in these clathrates predict that Sr has a larger isotropic displacement parameter than Ba, thus suggesting that Sr should be more efficient than Ba in suppressing the thermal conductivity. We have also calculated the temperature dependences of the vibrational contributions to the specific heat, the entropy, and the Helmholtz free energy in these materials. We find that the heat capacities of these clathrates increase smoothly with temperature and approach the Dulong-Petit value at around room temperature. As expected, we also find that in these materials, there is also a slight x dependence of the heat capacity, free energy, and vibrational entropy.
Chroneos A, Bracht H, Jiang C, et al., 2008, Nonlinear stability of E centers in Si<sub>1-x</sub>Ge<sub>x</sub>: Electronic structure calculations, PHYSICAL REVIEW B, Vol: 78, ISSN: 1098-0121
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- Citations: 63
Cleave AR, Kilner JA, Skinner SJ, et al., 2008, Atomistic computer simulation of oxygen ion conduction mechanisms in La2NiO4, Pages: 823-826, ISSN: 0167-2738
Grimes RW, Konings RJM, Edwards L, 2008, Greater tolerance for nuclear materials, NATURE MATERIALS, Vol: 7, Pages: 683-685, ISSN: 1476-1122
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- Citations: 122
Ball JA, Murphy ST, Grimes RW, et al., 2008, Defect processes in MgAl<sub>2</sub>O<sub>4</sub> spinel, 99th Bunsen Colloquium on Solid State Reactivity from Macro to Nano, Publisher: ELSEVIER, Pages: 717-724, ISSN: 1293-2558
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- Citations: 55
Michie EM, Grimes RW, Boccaccini AR, 2008, Hot-pressed phosphate glass-ceramic matrix composites containing calcium phosphate particles for nuclear waste encapsulation, JOURNAL OF MATERIALS SCIENCE, Vol: 43, Pages: 4152-4156, ISSN: 0022-2461
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- Citations: 7
Stanek CR, Tan AHH, Owens SL, et al., 2008, Atomistic simulation of CeO<sub>2</sub> surface hydroxylation:: implications for glass polishing, JOURNAL OF MATERIALS SCIENCE, Vol: 43, Pages: 4157-4162, ISSN: 0022-2461
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- Citations: 33
Stanek CR, McClellan KJ, Levy MR, et al., 2008, Site solution preference of Bi<SUP>3+</SUP> in RE<sub>2</sub>O<sub>3</sub> scintillators, 9th International Conference on Inorganic Scintillators and their Applications, Publisher: IEEE-INST ELECTRICAL ELECTRONICS ENGINEERS INC, Pages: 1492-1495, ISSN: 0018-9499
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- Citations: 5
Stanek CR, Levy MR, McClellan KJ, et al., 2008, Defect identification and compensation in rare earth oxide scintillators, 14th International Conference on Radiation Effects in Insulators (REI-14), Publisher: ELSEVIER, Pages: 2657-2664, ISSN: 0168-583X
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- Citations: 25
Boccaccini AR, Grimes RW, Ryan MP, et al., 2008, Rees Rawlings special issue, JOURNAL OF MATERIALS SCIENCE, Vol: 43, Pages: 3989-3989, ISSN: 0022-2461
Kotomin EA, Gryaznov D, Grimes RW, et al., 2008, First-principles modelling of radiation defects in advanced nuclear fuels, 14th International Conference on Radiation Effects in Insulators (REI-14), Publisher: ELSEVIER, Pages: 2671-2675, ISSN: 0168-583X
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- Citations: 13
Chroneos A, Grimes RW, Uberuaga BP, et al., 2008, Diffusion and defect reactions between donors, C, and vacancies in Ge. II. Atomistic calculations of related complexes, PHYSICAL REVIEW B, Vol: 77, ISSN: 1098-0121
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- Citations: 83
Kittiratanawasin L, Smith R, Uberuaga BP, et al., 2008, Atomistic simulations of radiation induced defect formation in the Er<sub>2</sub>O<sub>3</sub> sesquioxide, 14th International Conference on Radiation Effects in Insulators (REI-14), Publisher: ELSEVIER SCIENCE BV, Pages: 2691-2697, ISSN: 0168-583X
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- Citations: 11
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