Computational study of plutonium–neodymium fluorobritholite Ca9Nd0.5Pu0.5(SiO4)(PO4)5F2 thermodynamic properties and threshold displacement energies

Meis, Constantin

doi:10.1016/s0022-3115(00)00694-2

Cited by 22 publications

(7 citation statements)

References 46 publications

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“…The E d is obtained by the difference between the minimum energy of the un-relaxed configuration and that of the perfect bulk provided that the ion will occupy a stable interstitial position after relaxation of the given configuration. Thus, since the SA method is considerably less computationally expensive than MD, while at the same time equally reliable [44][45][46], it has been applied here for the E d calculations in uranium dioxide using the above established potentials. For avoiding complications due to eventual meta-stable states during relaxation, the RFO minimization procedure [33] in the MLA framework has been applied.…”

Section: Threshold Displacement Energiesmentioning

confidence: 99%

Calculation of the threshold displacement energies in UO2 using ionic potentials

Meis

Chartier

2005

Journal of Nuclear Materials

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Section: Threshold Displacement Energiesmentioning

confidence: 99%

Calculation of the threshold displacement energies in UO2 using ionic potentials

Meis

Chartier

2005

Journal of Nuclear Materials

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“…The synergetic temperature and radiation effects were also studied by using the heating TEM stage in a temperature range from 300 to 700 K. The Kr 2+ fluences were converted to the universal radiation damage unit of displacements per atom (dpa) calculated by the SRIM 2008 program, using an estimated 50 eV displacement energy (E d ) for all the atoms, which was adopted by previous studies based on theoretical computations. 28,39 3. Results and discussion…”

Section: Methodsmentioning

confidence: 99%

Tailoring the radiation tolerance of vanadate–phosphate fluorapatites by chemical composition control

Dong

Zhang

et al. 2013

RSC Adv.

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The apatite-type structure of A I 4 A II 6 (BO 4 ) 6 (OH, F, Cl) 2 (A I , A II = Ca, Na, rare earths, fission product elements such as I and Tc, and/or actinides; B = Si, P, V, or Cr) offers unique structural advantages as an advanced nuclear waste form because a wide variety of actinides and fission products can be incorporated into the structure through coupled cation and anion substitutions. However, apatite undergoes a radiationinduced crystalline-to-amorphous transition, and previously, the effect of composition on the radiationinduced transformation has not been well understood. In this study, we demonstrate that vanadatephosphate fluorapatite's radiation tolerance can be controlled by varying the composition. Enhanced radiation tolerance is achieved by replacing vanadium with phosphorus at the B-site or by replacing Pb with Ca at the A-site. Correlations among chemical composition, radiation performance and electronic to nuclear stopping power ratio were demonstrated and suggest that the ionization process resulting from electronic energy loss may enhance annealing of defects upon radiation damage.

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“…A TEM heating stage was used for irradiations at elevated temperatures, to obtain the temperature dependence of the radiation‐induced amorphization. The Kr 2+ fluences were converted into the universal displacive radiation damage unit of displacements per atom (dpa) by the SRIM 2008 program using a displacement energy ( E d ) of 50 eV for all the atoms, as previously suggested by other studies based on theoretical calculations …”

Section: Methodsmentioning

confidence: 99%

Radiation Stability of Spark‐Plasma‐Sintered Lead Vanadate Iodoapatite

Yao

Danon

et al. 2015

J. Am. Ceram. Soc.

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Spark‐plasma‐sintered lead vanadate iodoapatite Pb9.85(VO4)6I1.7, a promising nuclear waste form for the immobilization of I‐129, was irradiated with energetic ions, electrons, and gamma rays, to investigate its radiation stability. In situ TEM observation of the 1 MeV Kr2+ irradiation shows that lead vanadate iodoapatite generally exhibits higher tolerance against ion irradiation‐induced amorphization than lead vanadate fluorapatite, and the spark plasma sintering can further enhance its radiation stability attributed to the enhanced crystallinity, reduced defect concentration, and denser microstructure. The critical amorphization dose and critical temperature for the SPS‐densified iodoapatite at 700°C are determined to be 0.25 dpa at room temperature and 230°C, respectively. No significant phase transformation or microstructural damage occurred under energetic electron and gamma irradiations. Raman spectra of gamma‐ray‐irradiated iodoapatite indicate improved V–O bond order at 500 kGy dose. Generally, the spark‐plasma‐sintered iodoapatite exhibits excellent radiation stability for nuclear waste form applications. The significantly enhanced radiation stability of the SPS‐densified iodoapatite suggests that SPS holds great promise for fabricating iodoapatite waste form with minimum iodine loss and optimized radiation tolerance for effective management of highly volatile I‐129.

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Computational study of plutonium–neodymium fluorobritholite Ca9Nd0.5Pu0.5(SiO4)(PO4)5F2 thermodynamic properties and threshold displacement energies

Cited by 22 publications

References 46 publications

Calculation of the threshold displacement energies in UO2 using ionic potentials

Calculation of the threshold displacement energies in UO2 using ionic potentials

Tailoring the radiation tolerance of vanadate–phosphate fluorapatites by chemical composition control

Radiation Stability of Spark‐Plasma‐Sintered Lead Vanadate Iodoapatite

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