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CDAC Publications 2021

1656.  Falls, Z., P. Avery, X. Wang, K. Hilleke and E. Zurek, The XtalOpt Evolutionary Algorithm for Structure Prediction. Journal of Physical Chemistry C 125, 1601-1620 (2021). [OSTI ID 1763902]

1657.  Geballe, Z. M., M. Somayazulu, N. Armanet, A. K. Mishra, M. Ahart and R. J. Hemley, Synthesis and thermodynamic stability of PdH1±ε up to 8 GPa.  Physical Review B 103, 024515 (2021). [OSTI ID 1766801]

1658.  Chandler, B., J. Bernier, M. Diamond, M. Kunz and H.-R. Wenk, Exploring microstructures in lower mantle mineral assemblages with synchrotron x-rays. Science Advances 7, eabd3614 (2021). [OSTI ID 1841015]

1659.  Bi, T., A. Shamp, T. Terpstra, R. J. Hemley and E. Zurek, The Li-F-H ternary system at high pressures.  Journal of Chemical Physics 154, 124709 (2021). [OSTI ID 1772368]

1660.  Wang, W., J. Liu, H. Yang, S. M. Dorfman, M. Lv, J. Li, F. Zhu, J. Zhao, M. Y. Hu, W. Bi, E. Alp, Y. Xiao, Z. Wu and J.-F. Lin, Iron force constants of bridgmanite at high pressure: Implications for iron isotope fractionation in the deep mantle. Geochimica et Cosmochimica Acta  294, 215-231 (2021). [OSTI ID 1774970]

1661.  Baker, J. L., C. Park, C. Kenney-Benson, V. K. Sharma, V. Kanchana, G. Vaitheeswaran, C. J. Pickard, A. Cornelius, N. Velisavljevic and R. S. Kumar, Pressure-Induced Enhancement of Thermoelectric Figure of Merit and Structural Phase Transition in TiNiSn.  Journal of Physical Chemistry Letters 12, 1046-1051 (2021). [OSTI ID 1774195]

1662.  Calderón-Cueva, M., W. Peng, S. M. Clarke, J. Ding, B. L. Brugman, G. Levental, A. Balodhi, M. Rylko, O. Delaire, J. P. S. Walsh, S. M. Dorfman and A. Zevalkink, Anisotropic Structural Collapse of Mg3Sb2 and Mg3Bi2 at High Pressure.  Chemistry of Materials 33, 567-573 (2021). [OSTI ID 1774968]

1663.  Tkachev, S. N., M. Ahart, V. N. Novikov and S. Kojima, Pressure dependence of Poisson’s ratio of glassy Baltic amber studied by Brillouin scattering spectroscopy.  Japanese Journal of Applied Physics 60, SDDA04 (2021). [OSTI ID 1778943]

1664.  Kim, T., S. Chariton, V. Prakapenka, A. Pakhomova, H.-P. Liermann, Z. Liu, S. Speziale, S.-H. Shim and Y. Lee, Atomic-scale mixing between MgO and H2O in the deep interiors of water-rich planets.  Nature Astronomy 7, 815-821 (2021). [FIS]  [OSTI ID 1785537]

1665.  Brennan, M. C., R. A. Fischer, S. Couper, L. Miyagi, D. Antonangeli and G. Morard, High-pressure deformation of iron-nickel-silicon alloys and implications for Earth’s inner core.  Journal of Geophysical Research 126, DOI: 10.1029/2020JB021077 (2021). [OSTI ID 1785995]

1666.  Hilleke, K. P., T. Ogitsu, S. Zhang and E. Zurek, Structural motifs and bonding in two families of boron structures predicted at megabar pressures.  Physical Review Materials 5, 053605 (2021). [OSTI ID 1787874]

1667.  Vennari, C. A., F. Lin, M. Kunz, M. Akaogi, L. Miyagi and Q. Williams, Deformation and strength of mantle relevant garnets: Implications for subduction of basaltic-rich crust.  American Mineralogist 106, 1045-1052 (2021). [OSTI ID 1806306]

1668.  Cureton, W. F., C. L. Tracy and M. Lang, Review of swift heavy ion irradiation effects in CeO2Quantum Beam Science 5, 19 (2021).  [OSTI ID 1813554]

1669.  Lim, J., A. C. Hire, Y. Quan, J. Kim, L. Fanfarillo, S. R. Xie, R. S. Kumar, C. Park, R. J. Hemley, Y. K. Vohra, R. G. Hennig, P. J. Hirschfeld, G. R. Stewart and J. J. Hamlin, High-pressure study of the low-Z rich superconductor Be22Re.  Physical Review B 104, 064505 (2021). [OSTI ID 1813553]

1670.  Huston, P. C., D. L. Drey, W. F. Cureton, J. M. Kurley, J. W. Mcmurray, S. M. Everett, C. Park and M. Lang, Characterization of zirconium carbide microspheres synthesized via internal gelation.  Journal of Nuclear Materials 557, 153218 (2021). [OSTI ID 1813557]

1671.  Sweeney, C. M., B. Sturtevant, C. M. Biwer, C. A. Bolme, R. C. Huber, L. Q. Huston, E. McBride, L. Miyagi, C. Prescher, K. J. Ramos, J. Smith and T. Turton, Data Science and Computation for Rapid and Dynamic Compression Workflows at Experimental Facilities. Workshop Report LA-UR-20-27469, Los Alamos National Laboratory (2021). [LINK]

1672.  Liu, S.,  A. R. DeFilippo, M. Balasubramanian, Z. Liu, S. G. Wang, Y.-S. Chen, S. Chariton, V. Prakapenka, X. Luo, L. Zhao, J. San Martin, Y. Lin, Y. Yan, S. J. Ghose and T. A. Tyson, High‐resolution in‐situ synchrotron x‐ray studies of inorganic perovskite CsPbBr3 : New symmetry assignments and structural phase transitions. Advanced Science 8, 2003046 (2021). [OSTI ID 1820158] (FIS)

1673.  Gao, J., X. Yuan, B. Chen, Z. Liu and W. Su, High-pressure phase transformation of carbonate malachite Cu2(CO3)(OH)2 driven by [CuO6] regularization and [CO3] rotation. Geoscience Frontiers 12, 965-973 (2021). [OSTI ID 1820160] (FIS)

1674.  Smith, K. A., S. P Ramkumar, N. C. Harms, A. J. Clune, X. Xu, S.-W. Cheong, Z. Liu, E. A. Nowadnick and J. L. Musfeldt, Revealing pressure-driven structual transitions in the hybrid improper ferrolelectric Sr3Sn2O7Physical Review B 104, 064106 (2021). [OSTI ID 1820161] (FIS)

1675.  Lamichhane, A., R. Kumar, M. Ahart, N. Salke, N. Dasenbrock-Gammon, E. Snider, Y. Meng, B. Lavina, S. Chariton, V. B. Prakapenka, M. Somayazulu, R. P. Dias and R. J. Hemley, X-ray diffraction and equation of state of the C-S-H room-temperature superconductor.  Journal of Chemical Physics 155, 114703 (2021). [OSTI ID 1821225]

1676.  Smith, K. A., S. P. Ramkumar, N. C. Harms, A. J. Clune, S.-W. Cheong, Z. Liu, E. A. Nowadnick and J. L. Musfeldt, Pressure-induced phase transition and phonon softening in h-Lu0.6Sc0.4FeO3. Physical Review B 104, 064106 (2021). [OSTI ID 1824201] (FIS)

1677.  Brugman, B. L., F. Lin, M. Lv, C. Kenney-Benson, D. Popov, L. Miyagi and S. M. Dorfman, Strength, deformation and equation of state of tungsten carbide to 66 GPaActa Materialia 220, 117301 (2021). [OSTI ID 1830374]

1678.  Guan, P. W., R. J. Hemley, and V. Viswanathan, Combining pressure and electrochemistry to synthesize superhydrides. Proceedings of the National Academy of Sciences USA 118, e2110470118. [OSTI ID 1830377]

1679.  Ge, Y., F. Zhang, and R. J. Hemley, Room-temperature superconductivity in boron-nitrogen doped lanthanum superhydride.  Physical Review B 104, 214505. [OSTI ID 1835885]

1680.  Daviau, K., R. A. Fisher, M. C. Brennan, J. Dong, T.-A. Suer, S. Couper, Y. Meng and V. B. Prakapenka, Equation of state of TiN at high pressures and temperatures: A possible host for nitrogen in planetary mantles.  Journal of Geophysical Research: Solid Earth 126, e2020JB020074 (2021).  [OSTI ID 1838368]

1681.  Welch, R., D. Hobbis, A. J. Birnbaum, G. Nolas and S. LeBlanc, Nano- and micro-structures formed during laser processing of selenium doped bismuth telluride.  Advanced Materials Interfaces 8, 2100185 (2021). [OSTI ID 1881309]

1682.  Altman, A., A. Tamerius, N. Koocher, Y. Meng, C. Pickard, J. P. S. Walsh, J. Rondinelli, S. D. Jacobsen, and D. Freedman, Computationally directed discovery of MoBi2.  Journal of the American Chemical Society 143, 214-222 (2021).