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Showing 1 to 12 of 47 entries
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Radiation tolerance of nanocrystalline ceramics: insights from Yttria Stabilized Zirconia.

Scientific reports

Dey S, Drazin JW, Wang Y, Valdez JA, Holesinger TG, Uberuaga BP, Castro RH.
PMID: 25582769
Sci Rep. 2015 Jan 13;5:7746. doi: 10.1038/srep07746.

Materials for applications in hostile environments, such as nuclear reactors or radioactive waste immobilization, require extremely high resistance to radiation damage, such as resistance to amorphization or volume swelling. Nanocrystalline materials have been reported to present exceptionally high radiation-tolerance...

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Dey S, Drazin JW, Wang Y, et al. Radiation tolerance of nanocrystalline ceramics: insights from Yttria Stabilized Zirconia. Sci Rep. 2015;5:7746doi: 10.1038/srep07746.
Dey, S., Drazin, J. W., Wang, Y., Valdez, J. A., Holesinger, T. G., Uberuaga, B. P., & Castro, R. H. (2015). Radiation tolerance of nanocrystalline ceramics: insights from Yttria Stabilized Zirconia. Scientific reports, 57746. https://doi.org/10.1038/srep07746
Dey, Sanchita, et al. "Radiation tolerance of nanocrystalline ceramics: insights from Yttria Stabilized Zirconia." Scientific reports vol. 5 (2015): 7746. doi: https://doi.org/10.1038/srep07746
Dey S, Drazin JW, Wang Y, Valdez JA, Holesinger TG, Uberuaga BP, Castro RH. Radiation tolerance of nanocrystalline ceramics: insights from Yttria Stabilized Zirconia. Sci Rep. 2015 Jan 13;5:7746. doi: 10.1038/srep07746. PMID: 25582769; PMCID: PMC4291567.
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The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions.

Scientific reports

Perez D, Sandoval L, Blondel S, Wirth BD, Uberuaga BP, Voter AF.
PMID: 28559588
Sci Rep. 2017 May 30;7(1):2522. doi: 10.1038/s41598-017-02428-2.

Tungsten is a promising plasma facing material for fusion reactors. Despite many favorable properties, helium ions incoming from the plasma are known to dramatically affect the microstructure of tungsten, leading to bubble growth, blistering, and/or to the formation of...

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Perez D, Sandoval L, Blondel S, et al. The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions. Sci Rep. 2017;7(1):2522doi: 10.1038/s41598-017-02428-2.
Perez, D., Sandoval, L., Blondel, S., Wirth, B. D., Uberuaga, B. P., & Voter, A. F. (2017). The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions. Scientific reports, 7(1), 2522. https://doi.org/10.1038/s41598-017-02428-2
Perez, Danny, et al. "The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions." Scientific reports vol. 7,1 (2017): 2522. doi: https://doi.org/10.1038/s41598-017-02428-2
Perez D, Sandoval L, Blondel S, Wirth BD, Uberuaga BP, Voter AF. The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions. Sci Rep. 2017 May 30;7(1):2522. doi: 10.1038/s41598-017-02428-2. PMID: 28559588; PMCID: PMC5449393.
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Opposite correlations between cation disordering and amorphization resistance in spinels versus pyrochlores.

Nature communications

Uberuaga BP, Tang M, Jiang C, Valdez JA, Smith R, Wang Y, Sickafus KE.
PMID: 26510750
Nat Commun. 2015 Oct 29;6:8750. doi: 10.1038/ncomms9750.

Understanding and predicting radiation damage evolution in complex materials is crucial for developing next-generation nuclear energy sources. Here, using a combination of ion beam irradiation, transmission electron microscopy and X-ray diffraction, we show that, contrary to the behaviour observed...

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Uberuaga BP, Tang M, Jiang C, et al. Opposite correlations between cation disordering and amorphization resistance in spinels versus pyrochlores. Nat Commun. 2015;6:8750doi: 10.1038/ncomms9750.
Uberuaga, B. P., Tang, M., Jiang, C., Valdez, J. A., Smith, R., Wang, Y., & Sickafus, K. E. (2015). Opposite correlations between cation disordering and amorphization resistance in spinels versus pyrochlores. Nature communications, 68750. https://doi.org/10.1038/ncomms9750
Uberuaga, Blas Pedro, et al. "Opposite correlations between cation disordering and amorphization resistance in spinels versus pyrochlores." Nature communications vol. 6 (2015): 8750. doi: https://doi.org/10.1038/ncomms9750
Uberuaga BP, Tang M, Jiang C, Valdez JA, Smith R, Wang Y, Sickafus KE. Opposite correlations between cation disordering and amorphization resistance in spinels versus pyrochlores. Nat Commun. 2015 Oct 29;6:8750. doi: 10.1038/ncomms9750. PMID: 26510750; PMCID: PMC4640074.
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Vacancy formation and strain in low-temperature Cu/Cu(100) growth.

Physical review letters

Shim Y, Borovikov V, Uberuaga BP, Voter AF, Amar JG.
PMID: 18851301
Phys Rev Lett. 2008 Sep 12;101(11):116101. doi: 10.1103/PhysRevLett.101.116101. Epub 2008 Sep 11.

The development of compressive strain in metal thin films grown at low temperature has recently been revealed via x-ray diffraction and explained by the assumption that a large number of vacancies were incorporated into the growing films. The results...

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Shim Y, Borovikov V, Uberuaga BP, et al. Vacancy formation and strain in low-temperature Cu/Cu(100) growth. Phys Rev Lett. 2008;101(11):116101doi: 10.1103/PhysRevLett.101.116101.
Shim, Y., Borovikov, V., Uberuaga, B. P., Voter, A. F., & Amar, J. G. (2008). Vacancy formation and strain in low-temperature Cu/Cu(100) growth. Physical review letters, 101(11), 116101. https://doi.org/10.1103/PhysRevLett.101.116101
Shim, Yunsic, et al. "Vacancy formation and strain in low-temperature Cu/Cu(100) growth." Physical review letters vol. 101,11 (2008): 116101. doi: https://doi.org/10.1103/PhysRevLett.101.116101
Shim Y, Borovikov V, Uberuaga BP, Voter AF, Amar JG. Vacancy formation and strain in low-temperature Cu/Cu(100) growth. Phys Rev Lett. 2008 Sep 12;101(11):116101. doi: 10.1103/PhysRevLett.101.116101. Epub 2008 Sep 11. PMID: 18851301.
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Stability and migration of large oxygen clusters in UO(2+x): density functional theory calculations.

The Journal of chemical physics

Andersson DA, Espinosa-Faller FJ, Uberuaga BP, Conradson SD.
PMID: 22779610
J Chem Phys. 2012 Jun 21;136(23):234702. doi: 10.1063/1.4729842.

Using ab initio molecular dynamics simulations and nudged elastic band calculations we examine the finite temperature stability, transition pathways, and migration mechanisms of large oxygen clusters in UO(2+x). Here we specifically consider the recently proposed split quad-interstitial and cuboctahedral...

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Andersson DA, Espinosa-Faller FJ, Uberuaga BP, et al. Stability and migration of large oxygen clusters in UO(2+x): density functional theory calculations. J Chem Phys. 2012;136(23):234702doi: 10.1063/1.4729842.
Andersson, D. A., Espinosa-Faller, F. J., Uberuaga, B. P., & Conradson, S. D. (2012). Stability and migration of large oxygen clusters in UO(2+x): density functional theory calculations. The Journal of chemical physics, 136(23), 234702. https://doi.org/10.1063/1.4729842
Andersson, D A, et al. "Stability and migration of large oxygen clusters in UO(2+x): density functional theory calculations." The Journal of chemical physics vol. 136,23 (2012): 234702. doi: https://doi.org/10.1063/1.4729842
Andersson DA, Espinosa-Faller FJ, Uberuaga BP, Conradson SD. Stability and migration of large oxygen clusters in UO(2+x): density functional theory calculations. J Chem Phys. 2012 Jun 21;136(23):234702. doi: 10.1063/1.4729842. PMID: 22779610.
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On the mobility of carriers at semi-coherent oxide heterointerfaces.

Physical chemistry chemical physics : PCCP

Dholabhai PP, Martínez E, Brown NT, Uberuaga BP.
PMID: 28820196
Phys Chem Chem Phys. 2017 Aug 30;19(34):23122-23130. doi: 10.1039/c7cp04884j.

In the quest to develop new materials with enhanced ionic conductivity for battery and fuel cell applications, nano-structured oxides have attracted attention. Experimental reports indicate that oxide heterointerfaces can lead to enhanced ionic conductivity, but these same reports cannot...

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Dholabhai PP, Martínez E, Brown NT, et al. On the mobility of carriers at semi-coherent oxide heterointerfaces. Phys Chem Chem Phys. 2017;19(34):23122-23130doi: 10.1039/c7cp04884j.
Dholabhai, P. P., Martínez, E., Brown, N. T., & Uberuaga, B. P. (2017). On the mobility of carriers at semi-coherent oxide heterointerfaces. Physical chemistry chemical physics : PCCP, 19(34), 23122-23130. https://doi.org/10.1039/c7cp04884j
Dholabhai, Pratik P, et al. "On the mobility of carriers at semi-coherent oxide heterointerfaces." Physical chemistry chemical physics : PCCP vol. 19,34 (2017): 23122-23130. doi: https://doi.org/10.1039/c7cp04884j
Dholabhai PP, Martínez E, Brown NT, Uberuaga BP. On the mobility of carriers at semi-coherent oxide heterointerfaces. Phys Chem Chem Phys. 2017 Aug 30;19(34):23122-23130. doi: 10.1039/c7cp04884j. PMID: 28820196.
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An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten.

Materials (Basel, Switzerland)

Sandoval L, Perez D, Uberuaga BP, Voter AF.
PMID: 31394714
Materials (Basel). 2019 Aug 07;12(16). doi: 10.3390/ma12162500.

One of the most critical challenges for the successful adoption of nuclear fusion power corresponds to plasma-facing materials. Due to its favorable properties in this context (low sputtering yield, high thermal conductivity, high melting point, among others), tungsten is...

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Sandoval L, Perez D, Uberuaga BP, et al. An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten. Materials (Basel). 2019;12(16)doi: 10.3390/ma12162500.
Sandoval, L., Perez, D., Uberuaga, B. P., & Voter, A. F. (2019). An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten. Materials (Basel, Switzerland), 12(16), . https://doi.org/10.3390/ma12162500
Sandoval, Luis, et al. "An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten." Materials (Basel, Switzerland) vol. 12,16 (2019). doi: https://doi.org/10.3390/ma12162500
Sandoval L, Perez D, Uberuaga BP, Voter AF. An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten. Materials (Basel). 2019 Aug 07;12(16). doi: 10.3390/ma12162500. PMID: 31394714; PMCID: PMC6721179.
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Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia.

ACS applied materials & interfaces

Batra R, Pilania G, Uberuaga BP, Ramprasad R.
PMID: 30990303
ACS Appl Mater Interfaces. 2019 Jul 17;11(28):24906-24918. doi: 10.1021/acsami.9b02174. Epub 2019 Apr 16.

Cost versus accuracy trade-offs are frequently encountered in materials science and engineering, where a particular property of interest can be measured/computed at different levels of accuracy or fidelity. Naturally, the most accurate measurement is also the most resource and...

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Batra R, Pilania G, Uberuaga BP, et al. Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia. ACS Appl Mater Interfaces. 2019;11(28):24906-24918doi: 10.1021/acsami.9b02174.
Batra, R., Pilania, G., Uberuaga, B. P., & Ramprasad, R. (2019). Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia. ACS applied materials & interfaces, 11(28), 24906-24918. https://doi.org/10.1021/acsami.9b02174
Batra, Rohit, et al. "Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia." ACS applied materials & interfaces vol. 11,28 (2019): 24906-24918. doi: https://doi.org/10.1021/acsami.9b02174
Batra R, Pilania G, Uberuaga BP, Ramprasad R. Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia. ACS Appl Mater Interfaces. 2019 Jul 17;11(28):24906-24918. doi: 10.1021/acsami.9b02174. Epub 2019 Apr 16. PMID: 30990303.
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Chemical manipulation of hydrogen induced high p-type and n-type conductivity in Ga.

Scientific reports

Islam MM, Liedke MO, Winarski D, Butterling M, Wagner A, Hosemann P, Wang Y, Uberuaga B, Selim FA.
PMID: 32273592
Sci Rep. 2020 Apr 09;10(1):6134. doi: 10.1038/s41598-020-62948-2.

Advancement of optoelectronic and high-power devices is tied to the development of wide band gap materials with excellent transport properties. However, bipolar doping (n-type and p-type doping) and realizing high carrier density while maintaining good mobility have been big...

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Islam MM, Liedke MO, Winarski D, et al. Chemical manipulation of hydrogen induced high p-type and n-type conductivity in Ga. Sci Rep. 2020;10(1):6134doi: 10.1038/s41598-020-62948-2.
Islam, M. M., Liedke, M. O., Winarski, D., Butterling, M., Wagner, A., Hosemann, P., Wang, Y., Uberuaga, B., & Selim, F. A. (2020). Chemical manipulation of hydrogen induced high p-type and n-type conductivity in Ga. Scientific reports, 10(1), 6134. https://doi.org/10.1038/s41598-020-62948-2
Islam, Md Minhazul, et al. "Chemical manipulation of hydrogen induced high p-type and n-type conductivity in Ga." Scientific reports vol. 10,1 (2020): 6134. doi: https://doi.org/10.1038/s41598-020-62948-2
Islam MM, Liedke MO, Winarski D, Butterling M, Wagner A, Hosemann P, Wang Y, Uberuaga B, Selim FA. Chemical manipulation of hydrogen induced high p-type and n-type conductivity in Ga. Sci Rep. 2020 Apr 09;10(1):6134. doi: 10.1038/s41598-020-62948-2. PMID: 32273592; PMCID: PMC7145873.
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Physics-informed machine learning for inorganic scintillator discovery.

The Journal of chemical physics

Pilania G, McClellan KJ, Stanek CR, Uberuaga BP.
PMID: 29960334
J Chem Phys. 2018 Jun 28;148(24):241729. doi: 10.1063/1.5025819.

Applications of inorganic scintillators-activated with lanthanide dopants, such as Ce and Eu-are found in diverse fields. As a strict requirement to exhibit scintillation, the 4f ground state (with the electronic configuration of [Xe]4f

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Pilania G, McClellan KJ, Stanek CR, et al. Physics-informed machine learning for inorganic scintillator discovery. J Chem Phys. 2018;148(24):241729doi: 10.1063/1.5025819.
Pilania, G., McClellan, K. J., Stanek, C. R., & Uberuaga, B. P. (2018). Physics-informed machine learning for inorganic scintillator discovery. The Journal of chemical physics, 148(24), 241729. https://doi.org/10.1063/1.5025819
Pilania, G, et al. "Physics-informed machine learning for inorganic scintillator discovery." The Journal of chemical physics vol. 148,24 (2018): 241729. doi: https://doi.org/10.1063/1.5025819
Pilania G, McClellan KJ, Stanek CR, Uberuaga BP. Physics-informed machine learning for inorganic scintillator discovery. J Chem Phys. 2018 Jun 28;148(24):241729. doi: 10.1063/1.5025819. PMID: 29960334.
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Cr incorporated phase transformation in Y.

Scientific reports

Li N, Yadav SK, Xu Y, Aguiar JA, Baldwin JK, Wang YQ, Luo HM, Misra A, Uberuaga BP.
PMID: 28091522
Sci Rep. 2017 Jan 16;7:40148. doi: 10.1038/srep40148.

Under irradiation, chemical species can redistribute in ways not expected from equilibrium behavior. In oxide-dispersed ferritic alloys, the phenomenon of irradiation-induced Cr redistribution at the metal/oxide interfaces has drawn recent attention. Here, the thermal and irradiation stability of the...

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Li N, Yadav SK, Xu Y, et al. Cr incorporated phase transformation in Y. Sci Rep. 2017;7:40148doi: 10.1038/srep40148.
Li, N., Yadav, S. K., Xu, Y., Aguiar, J. A., Baldwin, J. K., Wang, Y. Q., Luo, H. M., Misra, A., & Uberuaga, B. P. (2017). Cr incorporated phase transformation in Y. Scientific reports, 740148. https://doi.org/10.1038/srep40148
Li, N, et al. "Cr incorporated phase transformation in Y." Scientific reports vol. 7 (2017): 40148. doi: https://doi.org/10.1038/srep40148
Li N, Yadav SK, Xu Y, Aguiar JA, Baldwin JK, Wang YQ, Luo HM, Misra A, Uberuaga BP. Cr incorporated phase transformation in Y. Sci Rep. 2017 Jan 16;7:40148. doi: 10.1038/srep40148. PMID: 28091522; PMCID: PMC5238390.
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The impact of chemical order on defect transport in mixed pyrochlores.

Physical chemistry chemical physics : PCCP

Uberuaga BP, Perriot R, Pilania G.
PMID: 30820501
Phys Chem Chem Phys. 2019 Mar 13;21(11):5956-5965. doi: 10.1039/c8cp07597b.

Using temperature accelerated dynamics, an accelerated molecular dynamics method, we examine the relationship between composition and cation ordering and defect transport in the mixed pyrochlore Gd2(Ti1-xZrx)2O7, using the oxygen vacancy as a representative defect structure. We find that the...

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Uberuaga BP, Perriot R, Pilania G. The impact of chemical order on defect transport in mixed pyrochlores. Phys Chem Chem Phys. 2019;21(11):5956-5965doi: 10.1039/c8cp07597b.
Uberuaga, B. P., Perriot, R., & Pilania, G. (2019). The impact of chemical order on defect transport in mixed pyrochlores. Physical chemistry chemical physics : PCCP, 21(11), 5956-5965. https://doi.org/10.1039/c8cp07597b
Uberuaga, Blas P, et al. "The impact of chemical order on defect transport in mixed pyrochlores." Physical chemistry chemical physics : PCCP vol. 21,11 (2019): 5956-5965. doi: https://doi.org/10.1039/c8cp07597b
Uberuaga BP, Perriot R, Pilania G. The impact of chemical order on defect transport in mixed pyrochlores. Phys Chem Chem Phys. 2019 Mar 13;21(11):5956-5965. doi: 10.1039/c8cp07597b. PMID: 30820501.
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Showing 1 to 12 of 47 entries