Los Alamos National Laboratory

Los Alamos National Laboratory

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Los Alamos National Laboratory Basic Energy Sciences Publications - 2018

Peer-reviewed publications sponsored by the DOE Office of Science, Office of Basic Energy Sciences.


  • Albaugh, A., T. Head-Gordon, and A. M. N. Niklasson, 2018:  Higher-order extended Lagrangian Born-Oppenheimer molecular dynamics for classical polarizable models.  J. Chem. Theory Comput., 14, 499-511. https://doi.org/10.1021/acs.jctc.7b01041
  • Altman, A. B., et al., (LANL author: E. D. Bauer) 2018:  Dual roles of f electrons in mixing AL 3p character into d-orbital conduction bands for landthanide and actinide dialuminides.  Phys. Rev. B, 97, 045110https://doi.org/10.1103/PhysRevB.97.045110
  • Auchter, E., J. Marquez, G. Stevens, R. Silva, Q. Mcculloch, Q. Guengerich, A. Blair, S. Litchfield, N. Li, C. Sheehan, R. Chamberlin, S. L. Yarbro, and E. Dervishi, 2018:  Ultra-thin and strong formvar-based membranes with controlled porosity for micro- and nano-scale systems. Nanotechnology29, 215712. https://doi.org/10.1088/1361-6528/aab4a4  
  • Aydogan, E., J. S. Weaver, S. A.  Maloy, O. El-Atwani, Y. Q. Wang, and N. A. Mara, 2018: Microstructural and mechanical properties of FeCrAl alloys under heavy ion irradiation.  J. Nucl. Mater., 503, 250-262.  https://doi.org/10.1016/j.jnucmat.2018.03.002  
  • Bjorgaard, J. A., D. Sheppard, S. Tretiak, and A. M. N. Niklasson, 2018:  Extended Lagrangian excited state molecular dynamics.  J. Chem. Theory Comput., 14, 799-806.  https://doi.org/10.1021/acs.jctc.7b00857
  • Boyko, D., A. V. Balatsky, and J. T. Haraldsen, 2018:  Evolution of magnetic Dirac bosons in a honeycomb lattice.  Phys. Rev. B, 97, 014433. https://doi.org/10.1103/PhysRevB.97.014433 
  • Cadilhe, A., and A. F. Voter, 2018:  Langevin synchronization in a time-dependent, harmonic basin: An exact solution in 1D.  J. Chem. Phys., 148, 084107.  https://doi.org/10.1063/1.5016632
  • Cary, S. K., et al., (LANL authors:  J. N. Cross, M. G. Ferrier, V. Mocko, B. W. Stein, S. A. Kozimor, B. L. Scott) 2018:  Advancing understanding of the +4 metal extractant thenoyltrifluoroacetonate (TTA‾): Synthesis and structure of MIVTTA4 (MIV = Zr, Hf, Ce, Th, U, Np, Pu) and MIII(TTA)4 ‾ (MIII = Ce, Nd, Sm, Yb). Inorg. Chem.57, 3782-3797.  https://doi.org/10.1021/acs.inorgchem.7b03089 
  • Chen, K., et al., (LANL authors: E. D. Bauer, P. F. S. Rosa, J. L. Sarrao, J. D. Thompson) 2018:  Evolution of ground-state wave function in CeCoIn5 upon Cd or Sn doping.  Phys. Rev. B, 97, 045134.  https://doi.org/10.1103/PhysRevB.97.045134
  • Crook, C. B., G. Houchins, J. X. Zhu, A. V. Balatsky, C. Constantin, and J. T. Haraldsen, 2018:  Spatial dependence of the super-exchange interactions for transition-metal trimers in graphene.  J. Appl. Phys., 123, 013903.  https://doi.org/10.1063/1.5007274
  • Cui, Q, et al., (LANL author: S. Tretiak) 2018:  Single crystal microwires of p-DTS(FBTTh2)2 and their use in the fabrication of field-effect transistors and photodetectors.  Adv. Funct. Mater., 28, 1702073.  https://doi.org/10.1002/adfm.201702073 
  • Derby, B., Cui, Y, J. K. Baldwin, and A. Misra, 2018:  Effects of substrate temperature and deposition rate on the phase separated morphology of co-sputtered, Cu-Mo thin films.  Thin Solid Films, 647, 50-56.  https://doi.org/10.1016/j.tsf.2017.12.013
  • Dewers, T. A., J. E. Heath, C. R. Bryan, J. T. Mang, R. P. Hjelm, M. Ding, and M. Taylor, 2018:  Oedometric small-angle neutron scattering: In situ observation of nanopore structure during bentonite consolidation and swelling in dry and hydrous CO2 environments. Environ. Sci Technol.52, 3758-3768. https://doi.org/10.1021/acs.est.7b04205 
  • Eftink, B. P., N. A. Mara, O. T. Kingstedt, D. Safarik, S. Wang, J. Lambros, and I. M. Robertson, 2018:  Deformation response of cube-on-cube and non-coherent twin interfaces in AgCu eutectic under dynamic plastic compression.  Mater. Sci. Eng. A, 712, 313-324.  https://doi.org/10.1016/j.msea.2017.11.108
  • Gao, N., D. Perez, G. H. Lu, and Z. G. Wang, 2018: Molecular dynamics study of the interaction between nanoscale interstitial dislocation loops and grain boundaries in BCC iron.  J. Nucl. Mater.498, 378-386.  https://doi.org/10.1016/j.jnucmat.2017.10.069 
  • Geilhufe, R. M., and A. V. Balatsky, 2018: Symmetry analysis of odd- and even-frequency superconducting gap symmetries for time-reversal symmetric interactions.  Phys. Rev. B, 97, 024507.  https://doi.org/10.1103/PhysRevB.97.024507
  • Geilhufe, R. M., S. S. Borysov, D. Kalpakchi, and A. V. Balatsky, 2018: Towards novel organic high-Tc superconductors: Data mining using density of states similarity search.  Phys. Rev. Mater., 2, 024802https://doi.org/10.1103/PhysRevMaterials.2.024802
  • Gifford, B. J., S. Kilina, H. Htoon, S. K. Doorn, and S. Tretiak, 2018:  Exciton localization and optical emission in aryl-functionalized carbon nanotubes.  J. Phys. Chem. C, 122, 1828-1838. https://doi.org/10.1021/acs.jpcc.7b09558 
  • Goremychkin, E. A., et al., (LANL authors: E. D. Bauer, K. J. McClellan, D. D. Byler, J. M. Lawrence) 2018: Coherent band excitations in CePd3: A comparison of neutron scattering and ab initio theory.  Science, 359, 186-191. https://doi.org/10.1126/science.aan0593
  • Gyenis, A., B. E. Feldman, M. T. Randeria, G. A. Peterson, E. D. Bauer, P. Aynajian, and A. Yazdani, 2018:  Visualizing heavy fermion confinement and Pauli-limited superconductivity in layered CeCoIn5.  Nature Communications, 9, 549.  https://doi.org/10.1038/s41467-018-02841-9
  • Huang, Z., W. Zhu, D. P. Arovas, J.-X. Zhu, and A. V. Balatsky, 2018:  Invariance of topological indices under Hilbert space truncation.  Phys. Rev. Lett., 120, 016403.  https://doi.org/10.1103/PhysRevLett.120.016403
  • Huber, R. C., B. S. Ringstrand, D. M. Dattlebaum, R. L. Gustavsen, S. Seifert, M. A. Firestone, and D. W. Podlesak, 2018: Extreme condition nanocarbon formation under air and argon atmospheres during detonation of composition B-3.  Carbon, 126, 289-298. https://doi.org/10.1016/j.carbon.2017.10.008
  • Hyman, J. D., S. Karra, J. W. Carey, C. W. Gable, H. Viswanathan, E. Rougier, and Z. Lei, 2018:  Discontinuities in effective permeability due to fracture percolation.  Mech. Mater., 119, 25-23.  https://doi.org/10.1016/j.mechmat.2018.01.005
  • Jung, S.-G., S. Seo, S. Lee, E. D. Bauer, H.O. Lee, and T. Park, 2018:  A peak in the critical current for quantum critical superconductors.  Nature Communications, 9, 434.  https://doi.org/10.1038/s41467-018-02899-5
  • Kreller, C. R., J. A. Valdez, T. G. Holesinger, R. Mukundan, E. L. Brosha, T. Williamson, Y. Q. Wang, and B. P. Uberuaga, 2018:  Synthesis and characterization of dense Gd2Ti2O7 pyrochlore thin films deposited using RF magnetron sputtering. Solid State Ionics, 314, 36-40.  https://doi.org/10.1016/j.ssi.2017.10.009 
  • Kumar, M. A., M. Wronski, R. J. McCabe, L. Capolungo, K. Wierzbanowski, and C. N. Tomé, 2018:  Role of microstructure on twin nucleation and growth in HCP titanium: A statistical study. Acta Materialia148, 123-132. https://doi.org/10.1016/j.actamat.2018.01.041 
  • Lim, J., Y.-S. Park, and V. Klimov, 2018:  Optical gain in colloidal quantum dots achieved with direct-current electrical pumping. Nature Materials, 17, 42-49.  https://doi.org/10.1038/NMAT5011
  • Liu, Y., J. E. S. Szymanowski, G. E. Sigmon, D. E. Morris, A. E. Hixon, A. Migliori, and P. C. Burns, 2018:  Measurement of the effective capacitance of solutions containing nanoscale uranyl peroxide cage clusters (U60) reveals cluster effects.  J. Radioanal. Nucl. Chem., 315, 341-346.  https://doi.org/10.1007/s10967-017-5659-2
  • Luo, Y., S-Z. Lin, D. M. Fobes, Z. Liu, E. D. Bauer, J. B. Betts, A. Migliori, J. D. Thompson, M. Janoschek, and B. Maiorov, 2018: Anisotropic magnetocrystalline coupling of the skyrmion lattice in MnSi.  Phys. Rev. B, 97, 104423.  https://doi.org/10.1103/PhysRevB.97.104423
  • Mace, B., Z. Harrell, C. Chen, E. Enriquez, A. Chen, and Q. Jia, 2018:  Role of temperature and oxygen content on structural and electrical properties of LaBaCo2O5+δ thin films.  Appl. Phys. Lett., 112, 073905.  https://doi.org/10.1063/1.5009245
  • Merrill, F. E., et al., (LANL authors: J. Goett, J. W. Gibbs, S. D. Imhoff, F. G. Mariam, C. L. Morris, L. P Neukirch, J. Perry, D. Poulson, R. Simpson, P. L. Volegov, P. L. Walstrom, C. Wilde) 2018:  Demonstration of transmission high energy electron microscopy.  Appl. Phys. Lett., 112, 144103.  https://doi.org/10.1063/1.5011198
  • Nebgen, B. T., et al., (LANL authors: H. D. Magurudeniya, K. W. C.Kwock, B. S. Ringstrand, T. Ahmed, J-X. Zu, S. Tretiak, M. A. Firestone) 2018:  Design principles from multiscale simulations to predict nanostructure in self-assembling ionic liquids.  Faraday Discuss, 206, 159-181.  https://doi.org/10.1039/c7fd00154a
  • Nie, W., et al., (LANL authors:  H. Tsai, J-C. Blancon, F. Liu, S. Tretiak, J. Crochet, P. M. Ajayan, A. D. Mohite) 2018:  Critical role of interface and crystallinity on the performance of photostability of perovskite solar cell on nickel oxide.  Adv. Mater., 30, 1703879.  https://doi.org/10.1002/adma.201703879
  • Nieman, R., et al., (LANL authors: H. Tsai, W. Nie, A. D. Mohite, S. Tretiak) 2018:  The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells.  Nanoscale, 10, 451-459.  https://doi.org/10.1039/c7nr07125f
  • Park, E., et al., (LANL authors: F. Ronning, J. D. Thompson, X. Lu) 2018:  Spectroscopic evidence for two-gap superconductivity in the quasi-1D chalcogenide Nb2Pd0.81S5. J. Phys.: Condens. Matter, 30, 165401.  https://doi.org/10.1088/1361-648X/aab5e5
  • Pertsova, A., and A. V. Balatsky, 2018: Excitonic instability in optically pumped three-dimensional Dirac materials.  Phys. Rev. B, 97, 075109.  https://doi.org/10.1103/PhysRevB.97.075109
  • Pershoguba, S., S. Banerjee, J. C. Lashley, J. Park, H. Agren, G. Aeppli, and A. V. Balatsky, 2018:  Dirac magnons in honeycomb ferromagnets.  Phys. Rev. X, 8, 011010.  https://doi.org/10.1103/PhysRevX.8.011010
  • Peterson, G. G., Q. Su, Y. Wang, N. J. Ianno, P. A. Dowben, and M. Nastasi, 2018:  Improved a-B10C2+xHy/Si p-n heterojunction performance after neutron irradiation.  J. Vac. Sci. Technol. B, 36, 011207.  https://doi.org/10.1116/1.5008999
  • Qin, W., et al., (LANL author:  Y. Wang) 2018:  Helium retention in krypton ion pre-irradiated nanochannel W film.  Nucl. Fusion, 58, 026021.  https://doi.org/10.1088/1741-4326/aa94f0
  • Qin, W., et al., (LANL authors:  Y. Wang, M. Tang) 2018:  Microstructure and hardness evolution of nanochannel W films irradiated by helium at high temperature.  J. Nucl. Mater., 502, 132-140.  https://doi.org/10.1016/j.jnucmat.2018.02.013
  • Ryan, D. P., P. M. Goodwin, C. J. Sheehan, K. J. Whitcomb, M. P. Gelfand, and A. Van Orden, 2018: Mapping emissions from clusters of CdSe/ZnS nanoparticles.  J. Phys. Chem C., 122, 4046-4053.  http://doi.org/10.1021/acs.jpcc.7b10924 
  • Schneider, J., J. Cob, J. S. Carpenter, and N. A. Mara, 2018:  Maintaining nano-lamellar microsctructure in friction stir welding (FSW) of accumulative roll bonded (ARB) Cu-Nb nano-lamellar composites (NLC).  J. Mat. Sci., 34, 92-101.  https://doi.org/10.1016/j.jmst.2017.10.016
  • Schultz, B. M., N. Li, D. R. Economy, J. L. Sharp, N. A. Mara, and M. S. Kennedy, 2018:  Tribological performance of monolithic copper thin films during nanowear.  Wear, 394-395, 50-59.  https://doi.org/10.1016/j.wear.2017.10.005
  • Shin, S., et al., (LANL authors: P. F. S. Rosa, F. Ronning, J. D. Thompson, B. L. Scott, E. D. Bauer) 2018: Synthesis and characterization of the heavy-fermion compound CePtAl4Ge2. J. Alloys Compd., 738, 550-555.  https://doi.org/10.1016/j.jallcom.2017.12.180
  • Simpson, J. R., et al., (LANL authors:  H. H. Hároz, J. J. Crochet, H. Telg, A. Piryatinski, S. K. Doorn) 2018: Resonance Raman signature of intertube excitons in compositionally-defined carbon nanotube bundles.  Nature Comm., 9, 637.  https://doi.org/10.1038/s41467-018-03057-7
  • Song, H.-J., B. G. Jeong, J. Lim, D. C. Lee, W. K. Bae, and V. I. Klimov, 2018: Performance limits of luminescent solar concentrators tested with seed/quantum-well quantum dots in a selective-reflector-based optical cavity.  Nano Lett., 18, 395-404.  https://doi.org/10.1021/acs.nanolett.7b04263
  • Stein, B. W., S. K. Cary, J. M. Berg, E. R. Birnbaum, S. A. Kozimor, V. Mocko, and B. L. Scott, 2018:  A series of F-Element chelators; diaza crown ethers functionalized with catecholate binding substituents. J. Organomet. Chem., 857, 170-179.  https://doi.org/10.1016/j.jorganchem.2017.11.026
  • Stier, A. V., N. P. Wilson, K. A. Velizhanin, J. Kono, X. Xu, and S. A. Crooker, 2018:  Magnetooptics of exciton Rydberg states in a monolayer semiconductor.  Phys. Rev. Lett., 120, 057405. https://doi.org/10.1103/PhysRevLett.120.057405
  • Sung, N. H., F. Ronning, J. D. Thompson, and E. D. Bauer, 2018:  Magnetic phase dependence of the anomalous Hall effect in Mn3Sn single crystals.  Appl. Phys. Lett., 112, 132406.   https://doi.org/10.1063/1.5021133
  • Tang, J., et al., (LANL author: Y. Wang) 2018:  Microstructural evolution of nanochannel CrN films under ion irradiation at elevated temperature and post-irradiation annealing. J. Nucl. Mater., 500, 242-251.  https://doi.org/10.1016/j.jnucmat.2017.12.040 
  • Uberuaga, B. P., E. Martinez, D. Perez, and A. F. Voter, 2018:  Discovering mechanisms relevant for radiation damage evolution. Comput. Mater. Sci., 147, 282-292. https://doi.org/10.1016/j.commatsci.2018.01.052
  • Wang, H., et al., (LANL authors:  E. D. Bauer, J. D. Thompson) 2018: Superconductivity in pressurized CeRhGe3 and related noncentrosymmetric compounds.  Phys. Rev. B, 97, 064514.  https://doi.org/10.1103/PhysRevB.97.064514
  • Wang, Q., A. P. Chen, E. J. Guo, M. A. Roldan, Q. X. Jia, and M. R. Fitzsimmons, 2018:  Upper limit for the effect of elastic bending stress on the saturation magnetization of La0.8Sr0.2MnO3. Phys. Rev. B, 97, 014437.  https://doi.org/10.1103/PhysRevB.97.014437
  • Weaver, J. S., C. Sun, Y. Wang, S. R. Kalidindi, R. P. Doerner, N. A. Mara, and S. Pathak, 2018:  Quantifying the mechanical effects of He, W and He + W ion irradiation on tungsten with spherical nanoindentation.  J. Mater. Sci., 53, 5296-5316. https://doi.org/10.1007/s10853-017-1833-8  
  • Wu, K., H. Li, and V. I. Klimov, 2018:  Tandem luminescent solar concentrators based on engineering quantum dots.  Nature Photonics, 12, 105-110.  https://doi.org/10.1038/s41566-017-0070-7
  • Yamaguchi, H., et al., (LANL authors: F. Liu, C. W. Narvaez Villarrubia, V. Pavlenko, A. D. Mohite, N. A. Moody) 2018:  Free-standing bialkali photocathodes using atomically thin substrates. Adv. Mater. Interfaces, 2018, 1800249. https://doi.org/10.1002/admi.201800249 
  • Yang, L. W., et al., (LANL authors:  N. Li, J. K. Baldwin, N. A. Mara) 2018:  Mechanical properties of metal-ceramic nanolaminates: Effect of constraint and temperature.  Act. Mater., 142, 37-48.  https://doi.org/10.1016/j.actamat.2017.09.042
  • Yeager, J. D., E. B. Watkins, A. L. Higginbotham Duque, and J. Majewski, 2018:  The thermal and microstructural effect of plasticizing HMX-nitrocellulose composites.  J. Energ. Mater., 36, 13-28.  https://doi.org/10.1080/07370652.2017.1301597
  • Yoo, J., et al., (LANL authors:  T. Ahmed, A. Chen) 2018:  Enhanced nucleation of germanium on graphene via dipole engineering.  Nanoscale, 10, 5689-5694.  https://doi.org/10.1039/c7nr06684h
  • Zhang, J., et al., (LANL authors: L. Zhou, S. Tretiak) 2018:  Universal scaling of intrinsic resistivity in two-dimensional metallic borophene.  Angew. Chem. Ins. Ed., 57, 4585-4589.  https://doi.org/10.1002/anie.201800087
  • Zhou, L., et al., (LANL authors:  A. J. Neukirch, A. D. Mohite, S. Tretiak) 2018: Density of states broadening in CH3NH3PbI3 hybrid perovskites understood from ab initio molecular dynamics simulations.  ACS Energy Lett., 3, 787-793.  https://doi.org/10.1021/acsenergylett.8b00166


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