Thorium-thorium dioxide phase equilibria

Benz, R.

doi:10.1016/0022-3115(69)90125-1

Cited by 64 publications

(24 citation statements)

References 18 publications

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“…upon heating in the 300-4500 K range, with the reported experimental data by Fink et al [27][28] At this point it is important to note, the potential set used in this study for ThO2, UO2 and PuO2 efficiently reproduces experimentally reported elastic constants [36] and thermal properties [5,6,36,40,41]. Therefore, incorporation of many-body effects by EAM in conjunction with…”

Section: Figure 3(a) Shows the MD Calculated Change In Enthalpy (H(t)supporting

confidence: 55%

“…Benz et al [6] (3660 ± 100 K), which is also close to the value of Rand et al [7]. All these values are markedly different from those of Lambertson et al [8].…”

Section: Enthalpy and Density Variation Of Th Rich (Thu)o2 And (Thpsupporting

confidence: 40%

“…The many body part of Equation (1) is achieved by a combination of a set of pairwise interactions ( ∑ j σ β ( r ij ) ) between atom i and its nearest atoms and then passing it through a non-linear embedding function (the square root in equation (1)). Equation (6) gives the functional form of σ β ( r ij ) (nβ is the constant of proportionality) and the many-body energy term is proportional to…”

Section: Empirical Potentialmentioning

confidence: 99%

“…The upper limit cut-off distance for the interactions described in equations (4), (5) and (6) was set at 11.0 Å. Further details of the potential parameters have been published previously [35][36][37].…”

Section: Empirical Potentialmentioning

confidence: 99%

“…An error function with a 1.5 Å cut-off distance is also added to Equation (6) in order to prevent dominance of non-physical forces arising from the many-body term over the short-range repulsive terms in the MD simulations. The upper limit cut-off distance for the interactions described in equations (4), (5) and (6) was set at 11.0 Å.…”

Section: Empirical Potentialmentioning

confidence: 99%

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Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides

Ghosh

Kuganathan

Galvin

et al. 2016

Journal of Nuclear Materials

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The melting behaviors of pure ThO2, UO2 and PuO2 as well as (Th,U)O2 and (Th,Pu)O2 mixed oxides (MOX) have been studied using molecular dynamics (MD) simulations. The MD calculated melting temperatures (MT) of ThO2, UO2 and PuO2 using two-phase simulations, lie between 3650-3675 K, 3050-3075 K and 2800-2825 K, respectively, which match well with experiments. Variation of enthalpy increments and density with temperature, for solid and liquid phases of ThO2, PuO2 as well as the ThO2 rich part of (Th,U)O2 and (Th,Pu)O2 MOX are also reported. The MD calculated MT of (Th,U)O2 and (Th,Pu)O2 MOX show good agreement with the ideal solidus line in the high thoria section of the phase diagram, and evidence for a minima is identified around 5 atom% of ThO2 in the phase diagram of (Th,Pu)O2 MOX.

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Section: Figure 3(a) Shows the MD Calculated Change In Enthalpy (H(t)supporting

confidence: 55%

“…Benz et al [6] (3660 ± 100 K), which is also close to the value of Rand et al [7]. All these values are markedly different from those of Lambertson et al [8].…”

Section: Enthalpy and Density Variation Of Th Rich (Thu)o2 And (Thpsupporting

confidence: 40%

Section: Empirical Potentialmentioning

confidence: 99%

Section: Empirical Potentialmentioning

confidence: 99%

Section: Empirical Potentialmentioning

confidence: 99%

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Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides

Ghosh

Kuganathan

Galvin

et al. 2016

Journal of Nuclear Materials

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ThPt_3+xBe (x= 0.08): Crystal Structure and Physical Properties

Gumeniuk

Kohout²,

Schnelle³

et al. 2016

Eur J Inorg Chem

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ThPt3+xBe (x = 0.08) is synthesized by arc melting of a mixture of the elements. It crystallizes with its own type of structure [space group I4/mmm (No. 139), a = 7.7370(4), c = 11.4990(6) Å], which can be related to the cubic Ru3Sn7 and W2Cr21C6 types. Measurements of magnetic susceptibility, electrical resistivity and specific heat indicate ThPt3+xBe (x = 0.08) to be a diamagnet [χ0 = –9.0(3) × 10–6 emu mol–1] with metallic electrical resistivity, in good agreement with the calculated electronic structure [N(EF) = 3.2 states eV–1 f.u.–1]. A chemical bonding analysis was performed by the QTAIM and ELI‐D approaches.

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Analysis of oxygen shell splitting in hydrothermally grown single crystal ThO₂(200)

Kelly

Petrosky

McClory

et al. 2015

Physica Rapid Research Ltrs

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Single crystals of ThO2 have been synthesized using hydrothermal growth and studied using the X‐ray absorption fine structure (XAFS) technique. The extended X‐ray absorption fine structure (EXAFS) has been extracted from the XAFS and analyzed using a novel, computational Latin hypercube sampling method. The methodology not only confirms the expected space group and crystal structure, it also identifies the origin of a previously reported split O shell. Since EXAFS is a local order analysis technique, the O shell splitting is identified as an O atom occupying an interstitial site. This result is significant for examining O2– transport in a ThO2 matrix and corroborating research indicating partial Th 5f occupancy that is similar to hyper‐stoichiometric UO2+x compounds. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim)

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Thorium-thorium dioxide phase equilibria

Cited by 64 publications

References 18 publications

Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides

Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides

ThPt_3+xBe (x= 0.08): Crystal Structure and Physical Properties

Analysis of oxygen shell splitting in hydrothermally grown single crystal ThO₂(200)

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Thorium-thorium dioxide phase equilibria

Cited by 64 publications

References 18 publications

Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides

Melting behavior of (Th,U)O2 and (Th,Pu)O2 mixed oxides

ThPt3+xBe (x= 0.08): Crystal Structure and Physical Properties

Analysis of oxygen shell splitting in hydrothermally grown single crystal ThO2(200)

Contact Info

Product

Resources

About

ThPt_3+xBe (x= 0.08): Crystal Structure and Physical Properties

Analysis of oxygen shell splitting in hydrothermally grown single crystal ThO₂(200)