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We report an in situ X-ray diffraction observation of a pressure-induced transition between two distinct amorphous polymorphs in a Ce55Al45 metallic glass

Polyamorphism in a metallic glass

NATURE MATERIALS, no. 3 (2007): 192.0-197

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WOS SCOPUS NATURE
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摘要

A metal, or an alloy, can often exist in more than one crystal structure. The face-centred-cubic and body-centred-cubic forms of iron (or steel) are a familiar example of such polymorphism. When metallic materials are made in the amorphous form, is a parallel 'polyamorphism' possible? So far, polyamorphic phase transitions(1-7) in the gla...更多

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  • When metallic materials are made in the amorphous form, is a parallel ‘polyamorphism’ possible? So far, polyamorphic phase transitions[1,2,3,4,5,6,7] in the glassy state have been observed only in glasses involving directional and open coordination environments.
  • The authors report an in situ X-ray diffraction observation of a pressure-induced transition between two distinct amorphous polymorphs in a Ce55Al45 metallic glass.
重点内容
  • When metallic materials are made in the amorphous form, is a parallel ‘polyamorphism’ possible? So far, polyamorphic phase transitions[1,2,3,4,5,6,7] in the glassy state have been observed only in glasses involving directional and open coordination environments
  • The large density difference observed between the two polyamorphs is attributed to their different electronic and atomic structures, in particular the bond shortening revealed by ab initio modelling of the effects of f -electron delocalization[8,9,10]. This discovery offers a new perspective of the amorphous state of metals, and has implications for understanding the structure, evolution and properties of metallic glasses and related liquids
  • From the perspective of an energy landscape, polyamorphism may be attributed to visitations to distinct megabasins on the potentialenergy surface[14]
  • The final X-ray diffraction (XRD) features at 30 GPa are obviously different from those at ambient pressure
  • No crystallization was observed from carefully inspecting the two-dimensional XRD patterns recorded on the image plate
结果
  • A qualitative and abrupt change in electronic structure and bonding, an important origin for polyamorphism, remains unexplored for metallic liquids and glasses.
  • In its crystalline form, Ce is known to exhibit polymorphic transitions starting from rather low pressures due to its strongly correlated 4f -electrons and their delocalization[8,9,10], with large density changes[18].
  • This prediction was made using ab initio calculations for the glass at room temperature, assuming that the Ce f -electron is localized following the local density approximation LDA+U model used for crystalline Ce. Note that the calculated volume, as well as the structural features, is in good agreement with that of the experimental sample at ambient pressure.
  • The volume closely follows the prediction for the high-density phase, suggesting that the f -electrons remained largely delocalized, until the pressure approached 2 GPa, around which a rapid return to the low-density phase set in.
  • The same figures show that these experimental structure factors agree quite well with those calculated for the low-density and high-density glasses that have different electronic and atomic structures.
  • In Supplementary Information, Fig. S6, the authors show that all of the details in the experimental structure factor at 19.8 GPa do not agree with those simulated assuming f -electron localization, but can be fully accounted for in a simulation of the high-density glass.
  • This match further rules out crystallization as a cause for the changes in the XRD features, as all the distribution functions in Supplementary Information, Fig. S6 clearly indicate that the system is fully amorphous.
结论
  • Pressure-induced qualitative changes in electronic interactions resulting in bond shortening seem to be the origin of the large volume reduction seen in the experiments, see Fig. 2.
  • These simulated systems were used to determine the density of experimental samples at different pressures: the size of the simulation box was adjusted until the closest match between the experimental structure factor and the simulated one was nature materials VOL 6 MARCH 2007 www.nature.com/naturematerials found.
基金
  • This work was supported by US Department of Energy, Office of Science, Basic Energy Sciences, Division of Materials Sciences and Engineering, under contract No DE-FG02-03ER46056
  • The APS and HPCAT facilities were supported by DOE-BES, DOE-NNSA (CDAC), NSF, DOD-TACOM and the W
研究对象与分析
data sets: 4
13.5 GPa crystallization occurred. For all four data sets, the decompression data points below 13.5 GPa did not re-trace the compression ones. Taken together, the information in Fig. 2 clearly demonstrates that there are two amorphous phases with a large density disparity, governed by two different equations of state, and the transition between the low-density and high-density states is hysteretic

引用论文
  • McMillan, P. F. Polyamorphic transformations in liquids and glasses. J. Mater. Chem. 14, 1506–1512 (2004).
    Google ScholarLocate open access versionFindings
  • Mishima, O., Calvert, L. D. & Whalley, E. An apparently first-order transition between two amorphous phases of ice induced by pressure. Nature 314, 76–78 (1985).
    Google ScholarLocate open access versionFindings
  • Meade, C., Hemley, R. J. & Mao, H. K. High-pressure x-ray-diffraction of SiO2 glass. Phys. Rev. Lett. 69, 1387–1390 (1992).
    Google ScholarLocate open access versionFindings
  • Morishita, T. High density amorphous form and polyamorphic transformations of silicon. Phys. Rev. Lett. 93, 055503 (2004).
    Google ScholarLocate open access versionFindings
  • McMillan, P. F. et al. A density-driven phase transition between semiconducting and metallic polyamorphs of silicon. Nature Mater. 4, 680–684 (2005).
    Google ScholarLocate open access versionFindings
  • Katayama, Y. et al. A first-order liquid–liquid phase transition in phosphorus. Nature 403, 170–173 (2000).
    Google ScholarLocate open access versionFindings
  • Sen, S., Gaudio, S., Aitken, B. G. & Lesher, C. E. A pressure-induced first-order polyamorphic transition in a chalcogenide glass at ambient temperature. Phys. Rev. Lett. 97, 025504 (2006).
    Google ScholarLocate open access versionFindings
  • Soderlind, P. Theory of the crystal structures of cerium and the light actinides. Adv. Phys. 47, 959 (1998).
    Google ScholarLocate open access versionFindings
  • Svane, A. et al. Self-interaction-corrected local-spin-density calculations for rare earth materials. Int. J. Quant. Chem. 77, 799–813 (2000).
    Google ScholarLocate open access versionFindings
  • Shick, A. B., Pickett, W. E. & Liechtenstein, A. I. Ground and metastable states in gamma-Ce from correlated band theory. J. Electron Spectrosc. Relat. Phenom. 114, 753–758 (2001).
    Google ScholarLocate open access versionFindings
  • Poole, P. H. et al. Polymorphic phase transitions in liquids and glasses. Science 275, 322–323 (1997).
    Google ScholarLocate open access versionFindings
  • O’Keeffe, M. & Navrotski, A. (eds) in Structure and Bonding in Crystals (Academic, New York, 1981).
    Google ScholarLocate open access versionFindings
  • Lacks, D. J. First-order amorphous-amorphous transformation in silica. Phys. Rev. Lett. 84, 4629–4632 (2000).
    Google ScholarLocate open access versionFindings
  • Angell, C. A. Formation of glasses from liquids and biopolymers. Science 267, 1924 (1995).
    Google ScholarLocate open access versionFindings
  • Greer, A. L. Metallic glasses. Science 267, 1947 (1995).
    Google ScholarLocate open access versionFindings
  • Sheng, H. W. et al. Pressure tunes atomic packing in metallic glass. Appl. Phys. Lett. 88, (2006).
    Google ScholarLocate open access versionFindings
  • Jiang, J. Z., Gerward, L. & Olsen, J. S. Comment on “Reversible phase transition between amorphous and crystalline in Zr41.2Ti13.8Cu12.5Ni10Be22.5 under high pressure at room temperature”. Appl. Phys. Lett. 80, 3015–3016 (2002).
    Google ScholarLocate open access versionFindings
  • Gschneider, K. A. Jr & Eyring, L. R. (eds) in Handbook on the Physics and Chemistry of Rare Earths (North-Holland, Amsterdam, 1978).
    Google ScholarLocate open access versionFindings
  • Jayaraman, A. Fusion curve of cerium to 70 kilobar and phenomena associated with supercritical behavior of fcc cerium. Phys. Rev. A 137, 179–182 (1965).
    Google ScholarLocate open access versionFindings
  • Almarza, N. G. & Lomba, E. Determination of the interaction potential from the pair distribution function: An inverse Monte Carlo technique. Phys. Rev. E 68, 011202 (2003).
    Google ScholarLocate open access versionFindings
  • Johansson, B. Alpha-gamma transition in Cerium is a Mott transition. Phil. Mag. 30, 69–482 (1974).
    Google ScholarLocate open access versionFindings
  • Maddox, B. R. et al. 4f delocalization in Gd: Inelastic X-ray scattering at ultrahigh pressure. Phys. Rev. Lett. 96, 215701 (2006).
    Google ScholarLocate open access versionFindings
  • Falconi, S., Lundegaard, L. F., Hejny, C. & McMahon, M. I. X-ray diffraction study of liquid Cs up to 9.8 GPa. Phys. Rev. Lett. 94, 125507 (2005).
    Google ScholarLocate open access versionFindings
  • Errandonea, D., Boehler, R. & Ross, M. Melting of the rare earth metals and f -electron delocalization. Phys. Rev. Lett. 85, 3444–3447 (2000).
    Google ScholarLocate open access versionFindings
  • Kresse, G. & Furthmuller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15–50 (1996).
    Google ScholarLocate open access versionFindings
  • Malterre, D., Krill, G., Durand, J., Marchal, G. & Ravet, M. F. Electronic configuration of Ce in amorphous alloys investigated by x-ray absorption spectroscopy. Phys. Rev. B 34, 2176–2181 (1986).
    Google ScholarLocate open access versionFindings
  • Dudarev, L. et al. Electron-energy-loss spectra and the structural An LSDA + U study stability of nickel oxide. Phys. Rev. B 57, 1505 (1998).
    Google ScholarLocate open access versionFindings
  • Blochl, P. E. Projector augmented-wave method. Phys. Rev. B 50, 17953–17979 (1994).
    Google ScholarLocate open access versionFindings
  • Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B 59, 1758–1775 (1999).
    Google ScholarLocate open access versionFindings
  • Stillinger, F. H. & Weber, T. A. Packing structures and transitions in liquids and solids. Science 225, 983–989 (1984).
    Google ScholarLocate open access versionFindings
  • Soper, A. K. Partial structure factors from disordered materials diffraction data: An approach using empirical potential structure refinement. Phys. Rev. B 72, 104204 (2005).
    Google ScholarLocate open access versionFindings
  • Sheng, H. W., Luo, W. K., Alamgir, F. M., Bai, J. M. & Ma, E. Atomic packing and short-to-medium range in metallic glasses. Nature 439, 419–425 (2006).
    Google ScholarLocate open access versionFindings
作者
H. Z. Liu
H. Z. Liu
Y. Q. Cheng
Y. Q. Cheng
P. L. Lee
P. L. Lee
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