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Items: 1 to 20 of 32

1.

An Overview of Recent Standard and Accelerated Molecular Dynamics Simulations of Helium Behavior in Tungsten.

Sandoval L, Perez D, Uberuaga BP, Voter AF.

Materials (Basel). 2019 Aug 7;12(16). pii: E2500. doi: 10.3390/ma12162500. Review.

2.

Dissociated vacancies and screw dislocations in MgO and UO2: atomistic modeling and linear elasticity analysis.

Liu XY, Martinez E, Uberuaga BP.

Sci Rep. 2019 Apr 24;9(1):6499. doi: 10.1038/s41598-019-42926-z.

3.

Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia.

Batra R, Pilania G, Uberuaga BP, Ramprasad R.

ACS Appl Mater Interfaces. 2019 Jul 17;11(28):24906-24918. doi: 10.1021/acsami.9b02174. Epub 2019 Apr 16.

PMID:
30990303
4.

The impact of chemical order on defect transport in mixed pyrochlores.

Uberuaga BP, Perriot R, Pilania G.

Phys Chem Chem Phys. 2019 Mar 13;21(11):5956-5965. doi: 10.1039/c8cp07597b.

PMID:
30820501
5.

Role of Sink Density in Nonequilibrium Chemical Redistribution in Alloys.

Martínez E, Senninger O, Caro A, Soisson F, Nastar M, Uberuaga BP.

Phys Rev Lett. 2018 Mar 9;120(10):106101. doi: 10.1103/PhysRevLett.120.106101.

PMID:
29570319
6.

Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics.

Perriot R, Uberuaga BP, Zamora RJ, Perez D, Voter AF.

Nat Commun. 2017 Sep 20;8(1):618. doi: 10.1038/s41467-017-00708-z.

7.

The mobility of small vacancy/helium complexes in tungsten and its impact on retention in fusion-relevant conditions.

Perez D, Sandoval L, Blondel S, Wirth BD, Uberuaga BP, Voter AF.

Sci Rep. 2017 May 30;7(1):2522. doi: 10.1038/s41598-017-02428-2.

8.

Disorder-induced transition from grain boundary to bulk dominated ionic diffusion in pyrochlores.

Perriot R, Dholabhai PP, Uberuaga BP.

Nanoscale. 2017 May 25;9(20):6826-6836. doi: 10.1039/c7nr01373f.

PMID:
28497819
9.

The role of surfaces, chemical interfaces, and disorder on plutonium incorporation in pyrochlores.

Perriot R, Dholabhai PP, Uberuaga BP.

Phys Chem Chem Phys. 2016 Aug 17;18(33):22852-63. doi: 10.1039/c6cp03543d.

PMID:
27480791
10.

The effects of cation-anion clustering on defect migration in MgAl2O4.

Zamora RJ, Voter AF, Perez D, Perriot R, Uberuaga BP.

Phys Chem Chem Phys. 2016 Jul 20;18(29):19647-54. doi: 10.1039/c6cp03931f.

PMID:
27380920
11.

Irradiation-induced grain growth and defect evolution in nanocrystalline zirconia with doped grain boundaries.

Dey S, Mardinly J, Wang Y, Valdez JA, Holesinger TG, Uberuaga BP, Ditto JJ, Drazin JW, Castro RH.

Phys Chem Chem Phys. 2016 Jun 22;18(25):16921-9. doi: 10.1039/c6cp01763k.

PMID:
27282392
12.

Efficient Ab initio Modeling of Random Multicomponent Alloys.

Jiang C, Uberuaga BP.

Phys Rev Lett. 2016 Mar 11;116(10):105501. doi: 10.1103/PhysRevLett.116.105501. Epub 2016 Mar 8.

PMID:
27015491
13.

The Modern Temperature-Accelerated Dynamics Approach.

Zamora RJ, Uberuaga BP, Perez D, Voter AF.

Annu Rev Chem Biomol Eng. 2016 Jun 7;7:87-110. doi: 10.1146/annurev-chembioeng-080615-033608. Epub 2016 Mar 4. Review.

PMID:
26979413
14.

Non-uniform Solute Segregation at Semi-Coherent Metal/Oxide Interfaces.

Choudhury S, Aguiar JA, Fluss MJ, Hsiung LL, Misra A, Uberuaga BP.

Sci Rep. 2015 Aug 26;5:13086. doi: 10.1038/srep13086.

15.

Structure and segregation of dopant-defect complexes at grain boundaries in nanocrystalline doped ceria.

Dholabhai PP, Aguiar JA, Wu L, Holesinger TG, Aoki T, Castro RH, Uberuaga BP.

Phys Chem Chem Phys. 2015 Jun 21;17(23):15375-85. doi: 10.1039/c5cp02200b.

PMID:
26000664
16.

Competing kinetics and he bubble morphology in W.

Sandoval L, Perez D, Uberuaga BP, Voter AF.

Phys Rev Lett. 2015 Mar 13;114(10):105502. Epub 2015 Mar 11.

PMID:
25815946
17.

Mobility and coalescence of stacking fault tetrahedra in Cu.

Martínez E, Uberuaga BP.

Sci Rep. 2015 Mar 13;5:9084. doi: 10.1038/srep09084.

18.

Radiation tolerance of nanocrystalline ceramics: insights from Yttria Stabilized Zirconia.

Dey S, Drazin JW, Wang Y, Valdez JA, Holesinger TG, Uberuaga BP, Castro RH.

Sci Rep. 2015 Jan 13;5:7746. doi: 10.1038/srep07746.

19.

Termination chemistry-driven dislocation structure at SrTiO3/MgO heterointerfaces.

Dholabhai PP, Pilania G, Aguiar JA, Misra A, Uberuaga BP.

Nat Commun. 2014 Sep 23;5:5043. doi: 10.1038/ncomms6043.

PMID:
25247885
20.

Hydrogen bond disruption in DNA base pairs from (14)C transmutation.

Sassi M, Carter DJ, Uberuaga BP, Stanek CR, Mancera RL, Marks NA.

J Phys Chem B. 2014 Sep 4;118(35):10430-5. doi: 10.1021/jp508118f. Epub 2014 Aug 25.

PMID:
25127298

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