AMORPH: A statistical program for characterizing amorphous materials by X-ray diffraction

被引:46
作者
Rowe, Michael C. [1 ]
Brewer, Brendon J. [2 ]
机构
[1] Univ Auckland, Sch Environm, Private Bag 92019, Auckland 1142, New Zealand
[2] Univ Auckland, Dept Stat, Private Bag 92019, Auckland 1142, New Zealand
关键词
Amorphous materials; X-ray diffraction; Bayesian inference; Markov chain Monte Carlo; Mixture models; Crystallinity; MARS; COMPONENTS; CRATER; ROCK;
D O I
10.1016/j.cageo.2018.07.004
中图分类号
TP39 [计算机的应用];
学科分类号
081203 ; 0835 ;
摘要
AMORPH utilizes a new Bayesian statistical approach to interpreting X-ray diffraction results of samples with both crystalline and amorphous components. AMORPH fits X-ray diffraction patterns with a mixture of narrow and wide components, simultaneously inferring all of the model parameters and quantifying their uncertainties. The program simulates background patterns previously applied manually, providing reproducible results, and significantly reducing inter-and intra-user biases. This approach allows for the quantification of amorphous and crystalline materials and for the characterization of the amorphous component, including properties such as the centre of mass, width, skewness, and nongaussianity of the amorphous component. Results demonstrate the applicability of this program for calculating amorphous contents of volcanic materials and independently modeling their properties in compositionally variable materials.
引用
收藏
页码:21 / 31
页数:11
相关论文
共 50 条
  • [11] Combined X-ray diffraction and alpha particle X-ray spectrometer analysis of geologic materials
    Perrett, Glynis M.
    Maxwell, John A.
    Campbell, John L.
    X-RAY SPECTROMETRY, 2017, 46 (03) : 171 - 179
  • [12] Use of X-ray diffraction to quantify amorphous supplementary cementitious materials in anhydrous and hydrated blended cements
    Snellings, R.
    Salze, A.
    Scrivener, K. L.
    CEMENT AND CONCRETE RESEARCH, 2014, 64 : 89 - 98
  • [13] Quantification of crystallinity in substantially amorphous materials by synchrotron X-ray powder diffractometry
    Nunes, C
    Mahendrasingam, A
    Suryanarayanan, R
    PHARMACEUTICAL RESEARCH, 2005, 22 (11) : 1942 - 1953
  • [14] Quantification of Crystallinity in Substantially Amorphous Materials by Synchrotron X-ray Powder Diffractometry
    Cletus Nunes
    Arumugam Mahendrasingam
    Raj Suryanarayanan
    Pharmaceutical Research, 2005, 22 : 1942 - 1953
  • [15] X-ray diffraction profile analysis of high-heat-load materials
    Sano, Mutsumi
    Takahashi, Sunao
    Watanabe, Atsuo
    Shiro, Ayumi
    Shobu, Takahisa
    RESIDUAL STRESSES IX, 2014, 996 : 33 - +
  • [16] X-ray diffraction and heterogeneous materials: An adaptive crystallography approach
    Dejoie, Catherine
    Autran, Pierre-Olivier
    Bordet, Pierre
    Fitch, Andy N.
    Martinetto, Pauline
    Sciau, Philippe
    Tamura, Nobumichi
    Wright, Jonathan
    COMPTES RENDUS PHYSIQUE, 2018, 19 (07) : 553 - 560
  • [17] X-ray diffraction characteristics of five materials for stress measurement
    Zhang, Y-L
    Liu, J-Y
    Wang, J.
    Zeng, Y-J
    JOURNAL OF STRAIN ANALYSIS FOR ENGINEERING DESIGN, 2010, 45 (04) : 319 - 328
  • [18] On screening for Special Nuclear Materials (SNMs) with X-ray diffraction
    Harding, G.
    RADIATION PHYSICS AND CHEMISTRY, 2010, 79 (05) : 597 - 602
  • [19] X-ray Diffraction for Materials Research: From Fundamentals to Applications
    Fertey, Pierre
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 2017, 73 : 277 - 278
  • [20] Structure of amorphous CeFe2D3.9 observed by X-ray and neutron diffraction
    Itoh, Keiji
    Aoki, Kiyoshi
    Sugiyama, Masaaki
    Mori, Kazuhiro
    Fukunaga, Toshiharu
    JOURNAL OF ALLOYS AND COMPOUNDS, 2007, 446 : 19 - 22