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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Predicting Radiation-Induced Plutonium Redox Chemistry using Multi-scale Modeling Methods

Over the the last 70 years plutonium (Pu) has been integral in the development of several technologies that have changed the world, yet our fundamental understanding of its chemistry is still far from complete. This is a testament to this element’s unique and complex properties, such as its ability to coexist as multiple oxidation states in aqueous solution. Careful manipulation of plutonium oxidation states is essential in the study and utilization of its rich chemistry. To achieve this level of control, a comprehensive mechanistic understanding of radiation-induced plutonium redox chemistry is critical due to the unavoidable exposure of plutonium to ionizing radiation fields, both inherent and from in-process applications. For this reason, we have developed an experimentally evaluated multi-scale computer model for the prediction of gamma radiation-induced Pu(IV) redox chemistry in concentrated nitric acid solutions (1.0, 3.0, and 6.0 M). Under these acidic, aqueous solution conditions, cobalt-60 gamma irradiation afforded negligible net change in the steady-state oxidation state distribution of Pu(IV). Multi-scale calculations, which are in excellent agreement with experimental data, indicate that this observation is due to radiation-induced redox cycling between Pu(IV) and Pu(III), as achieved by the reduction of Pu(IV) by radiolytic nitrous acid and hydrogen peroxide, and the oxidation of Pu(III) by nitrate and hydroxyl radicals. These radiation-induced redox processes are augmented by plutonium’s inherent disproportionation reactions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Materials Data on PuMn2 by Materials Project

PuMn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to four equivalent Pu and twelve equivalent Mn atoms. All Pu–Pu bond lengths are 2.98 Å. All Pu–Mn bond lengths are 2.85 Å. Mn is bonded to six equivalent Pu and six equivalent Mn atoms to form a mixture of edge, face, and corner-sharing MnPu6Mn6 cuboctahedra. All Mn–Mn bond lengths are 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Ga by Materials Project

Pu3Ga is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to eight equivalent Pu and four equivalent Ga atoms to form distorted PuPu8Ga4 cuboctahedra that share corners with twelve equivalent PuPu8Ga4 cuboctahedra, edges with eight equivalent GaPu12 cuboctahedra, edges with sixteen equivalent PuPu8Ga4 cuboctahedra, faces with four equivalent GaPu12 cuboctahedra, and faces with fourteen equivalent PuPu8Ga4 cuboctahedra. All Pu–Pu bond lengths are 2.92 Å. All Pu–Ga bond lengths are 2.92 Å. Ga is bonded to twelve equivalent Pu atoms to form GaPu12 cuboctahedra that share corners with twelve equivalent GaPu12 cuboctahedra, edges with twenty-four equivalent PuPu8Ga4 cuboctahedra, faces with six equivalent GaPu12 cuboctahedra, and faces with twelve equivalent PuPu8Ga4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuAl2 by Materials Project

PuAl2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to four equivalent Pu and twelve equivalent Al atoms. All Pu–Pu bond lengths are 3.26 Å. All Pu–Al bond lengths are 3.13 Å. Al is bonded to six equivalent Pu and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlPu6Al6 cuboctahedra. All Al–Al bond lengths are 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuIn by Materials Project

PuIn is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pu is bonded to four equivalent Pu and eight equivalent In atoms to form PuPu4In8 cuboctahedra that share corners with twelve equivalent PuPu4In8 cuboctahedra, edges with eight equivalent PuPu4In8 cuboctahedra, edges with sixteen equivalent InPu8In4 cuboctahedra, faces with eight equivalent InPu8In4 cuboctahedra, and faces with ten equivalent PuPu4In8 cuboctahedra. All Pu–Pu bond lengths are 3.22 Å. All Pu–In bond lengths are 3.36 Å. In is bonded to eight equivalent Pu and four equivalent In atoms to form InPu8In4 cuboctahedra that share corners with twelve equivalent InPu8In4 cuboctahedra, edges with eight equivalent InPu8In4 cuboctahedra, edges with sixteen equivalent PuPu4In8 cuboctahedra, faces with eight equivalent PuPu4In8 cuboctahedra, and faces with ten equivalent InPu8In4 cuboctahedra. All In–In bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuZn2 by Materials Project

PuZn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to four equivalent Pu and twelve equivalent Zn atoms. All Pu–Pu bond lengths are 3.34 Å. All Pu–Zn bond lengths are 3.20 Å. Zn is bonded to six equivalent Pu and six equivalent Zn atoms to form a mixture of corner, edge, and face-sharing ZnPu6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Sn by Materials Project

Pu3Sn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to eight equivalent Pu and four equivalent Sn atoms to form distorted PuPu8Sn4 cuboctahedra that share corners with twelve equivalent PuPu8Sn4 cuboctahedra, edges with eight equivalent SnPu12 cuboctahedra, edges with sixteen equivalent PuPu8Sn4 cuboctahedra, faces with four equivalent SnPu12 cuboctahedra, and faces with fourteen equivalent PuPu8Sn4 cuboctahedra. All Pu–Pu bond lengths are 3.35 Å. All Pu–Sn bond lengths are 3.35 Å. Sn is bonded to twelve equivalent Pu atoms to form SnPu12 cuboctahedra that share corners with twelve equivalent SnPu12 cuboctahedra, edges with twenty-four equivalent PuPu8Sn4 cuboctahedra, faces with six equivalent SnPu12 cuboctahedra, and faces with twelve equivalent PuPu8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Ge by Materials Project

Pu3Ge is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to eight equivalent Pu and four equivalent Ge atoms to form distorted PuPu8Ge4 cuboctahedra that share corners with twelve equivalent PuPu8Ge4 cuboctahedra, edges with eight equivalent GePu12 cuboctahedra, edges with sixteen equivalent PuPu8Ge4 cuboctahedra, faces with four equivalent GePu12 cuboctahedra, and faces with fourteen equivalent PuPu8Ge4 cuboctahedra. All Pu–Pu bond lengths are 3.25 Å. All Pu–Ge bond lengths are 3.25 Å. Ge is bonded to twelve equivalent Pu atoms to form GePu12 cuboctahedra that share corners with twelve equivalent GePu12 cuboctahedra, edges with twenty-four equivalent PuPu8Ge4 cuboctahedra, faces with six equivalent GePu12 cuboctahedra, and faces with twelve equivalent PuPu8Ge4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuCd11 by Materials Project

PuCd11 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to twenty Cd atoms. There are a spread of Pu–Cd bond distances ranging from 3.59–3.89 Å. There are five inequivalent Cd sites. In the first Cd site, Cd is bonded in a cuboctahedral geometry to twelve Cd atoms. All Cd–Cd bond lengths are 3.15 Å. In the second Cd site, Cd is bonded in a 6-coordinate geometry to three equivalent Pu and six Cd atoms. All Cd–Cd bond lengths are 2.95 Å. In the third Cd site, Cd is bonded in a distorted q6 geometry to two equivalent Pu and eight Cd atoms. There are two shorter (2.95 Å) and four longer (3.03 Å) Cd–Cd bond lengths. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to one Pu and nine Cd atoms. All Cd–Cd bond lengths are 3.15 Å. In the fifth Cd site, Cd is bonded in a 10-coordinate geometry to one Pu and nine Cd atoms. There are four shorter (3.03 Å) and four longer (3.15 Å) Cd–Cd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2Zn17 by Materials Project

Pu2Zn17 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pu is bonded in a 10-coordinate geometry to nineteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.09–3.47 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.74 Å. In the second Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.71–3.03 Å. In the third Zn site, Zn is bonded to three equivalent Pu and nine Zn atoms to form a mixture of distorted edge, corner, and face-sharing ZnPu3Zn9 cuboctahedra. There are two shorter (2.55 Å) and one longer (2.87 Å) Zn–Zn bond lengths. In the fourth Zn site, Zn is bonded in a 2-coordinate geometry to one Pu and thirteen Zn atoms. The Zn–Zn bond length is 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Pu by Materials Project

PuNd3 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Nd atoms to form PuNd6Pu6 cuboctahedra that share corners with six equivalent PuNd6Pu6 cuboctahedra, corners with six equivalent NdNd12 cuboctahedra, edges with six equivalent PuNd6Pu6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, faces with six equivalent PuNd6Pu6 cuboctahedra, and faces with twelve equivalent NdNd9Pu3 cuboctahedra. There are four shorter (3.46 Å) and two longer (3.54 Å) Pu–Pu bond lengths. There are two shorter (3.40 Å) and four longer (3.42 Å) Pu–Nd bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded to twelve Nd atoms to form NdNd12 cuboctahedra that share corners with six equivalent PuNd6Pu6 cuboctahedra, corners with six equivalent NdNd12 cuboctahedra, edges with six equivalent PuNd6Pu6 cuboctahedra, edges with eighteen NdNd12 cuboctahedra, and faces with eighteen NdNd12 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.46–3.69 Å. In the second Nd site, Nd is bonded to three equivalent Pu and nine Nd atoms to form distorted NdNd9Pu3 cuboctahedra that share corners with eighteen equivalent NdNd9Pu3 cuboctahedra, edges with six equivalent PuNd6Pu6 cuboctahedra, edges with twelve NdNd12 cuboctahedra, faces with six equivalent PuNd6Pu6 cuboctahedra, and faces with fourteen NdNd12 cuboctahedra. There are four shorter (3.46 Å) and two longer (3.54 Å) Nd–Nd bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Mg by Materials Project

MgPu3 is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded to twelve equivalent Pu atoms to form MgPu12 cuboctahedra that share corners with six equivalent MgPu12 cuboctahedra, corners with twelve equivalent PuPu8Mg4 cuboctahedra, edges with eighteen equivalent PuPu8Mg4 cuboctahedra, faces with eight equivalent MgPu12 cuboctahedra, and faces with twelve equivalent PuPu8Mg4 cuboctahedra. There are six shorter (3.31 Å) and six longer (3.36 Å) Mg–Pu bond lengths. Pu is bonded to four equivalent Mg and eight equivalent Pu atoms to form PuPu8Mg4 cuboctahedra that share corners with four equivalent MgPu12 cuboctahedra, corners with fourteen equivalent PuPu8Mg4 cuboctahedra, edges with six equivalent MgPu12 cuboctahedra, edges with twelve equivalent PuPu8Mg4 cuboctahedra, faces with four equivalent MgPu12 cuboctahedra, and faces with sixteen equivalent PuPu8Mg4 cuboctahedra. There are six shorter (3.33 Å) and two longer (3.38 Å) Pu–Pu bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPu by Materials Project

NaPu is High pressure (38.9 GPa) phase of lithium-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na is bonded in a 11-coordinate geometry to five equivalent Na and six equivalent Pu atoms. There are a spread of Na–Na bond distances ranging from 3.33–3.49 Å. There are a spread of Na–Pu bond distances ranging from 3.41–3.79 Å. Pu is bonded in a 11-coordinate geometry to six equivalent Na and five equivalent Pu atoms. There are a spread of Pu–Pu bond distances ranging from 3.27–3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbPu by Materials Project

PuTb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Tb atoms to form PuTb6Pu6 cuboctahedra that share corners with eighteen equivalent PuTb6Pu6 cuboctahedra, edges with six equivalent PuTb6Pu6 cuboctahedra, edges with twelve equivalent TbTb6Pu6 cuboctahedra, faces with eight equivalent PuTb6Pu6 cuboctahedra, and faces with twelve equivalent TbTb6Pu6 cuboctahedra. All Pu–Pu bond lengths are 3.55 Å. All Pu–Tb bond lengths are 3.58 Å. Tb is bonded to six equivalent Pu and six equivalent Tb atoms to form TbTb6Pu6 cuboctahedra that share corners with eighteen equivalent TbTb6Pu6 cuboctahedra, edges with six equivalent TbTb6Pu6 cuboctahedra, edges with twelve equivalent PuTb6Pu6 cuboctahedra, faces with eight equivalent TbTb6Pu6 cuboctahedra, and faces with twelve equivalent PuTb6Pu6 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu3Ta by Materials Project

Pu3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pu is bonded to eight equivalent Pu and four equivalent Ta atoms to form PuPu8Ta4 cuboctahedra that share corners with twelve equivalent PuPu8Ta4 cuboctahedra, edges with eight equivalent TaPu12 cuboctahedra, edges with sixteen equivalent PuPu8Ta4 cuboctahedra, faces with four equivalent TaPu12 cuboctahedra, and faces with fourteen equivalent PuPu8Ta4 cuboctahedra. All Pu–Pu bond lengths are 2.97 Å. All Pu–Ta bond lengths are 2.97 Å. Ta is bonded to twelve equivalent Pu atoms to form TaPu12 cuboctahedra that share corners with twelve equivalent TaPu12 cuboctahedra, edges with twenty-four equivalent PuPu8Ta4 cuboctahedra, faces with six equivalent TaPu12 cuboctahedra, and faces with twelve equivalent PuPu8Ta4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuN2O11 by Materials Project

(PuO4)2(NO3)4O2 is Cyanogen Chloride-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four nitric acid molecules, two water molecules, and two PuO4 clusters. In one of the PuO4 clusters, Pu is bonded in a square co-planar geometry to four equivalent O atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Pu–O bond length. O is bonded in a single-bond geometry to one Pu atom. In one of the PuO4 clusters, Pu is bonded in a square co-planar geometry to four equivalent O atoms. There is two shorter (1.80 Å) and two longer (1.81 Å) Pu–O bond length. O is bonded in a single-bond geometry to one Pu atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Pu by Materials Project

PuSm3 is beta-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Pu is bonded to six equivalent Pu and six equivalent Sm atoms to form PuSm6Pu6 cuboctahedra that share corners with six equivalent PuSm6Pu6 cuboctahedra, corners with six equivalent SmSm12 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with eighteen SmSm12 cuboctahedra, faces with six equivalent PuSm6Pu6 cuboctahedra, and faces with twelve equivalent SmSm9Pu3 cuboctahedra. There are four shorter (3.56 Å) and two longer (3.59 Å) Pu–Pu bond lengths. There are two shorter (3.52 Å) and four longer (3.53 Å) Pu–Sm bond lengths. There are two inequivalent Sm sites. In the first Sm site, Sm is bonded to twelve Sm atoms to form SmSm12 cuboctahedra that share corners with six equivalent PuSm6Pu6 cuboctahedra, corners with six equivalent SmSm12 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with eighteen SmSm12 cuboctahedra, and faces with eighteen SmSm12 cuboctahedra. There are a spread of Sm–Sm bond distances ranging from 3.56–3.71 Å. In the second Sm site, Sm is bonded to three equivalent Pu and nine Sm atoms to form SmSm9Pu3 cuboctahedra that share corners with eighteen equivalent SmSm9Pu3 cuboctahedra, edges with six equivalent PuSm6Pu6 cuboctahedra, edges with twelve SmSm12 cuboctahedra, faces with six equivalent PuSm6Pu6 cuboctahedra, and faces with fourteen SmSm12 cuboctahedra. There are four shorter (3.56 Å) and two longer (3.59 Å) Sm–Sm bond lengths.

36 MATERIALS SCIENCE↗