XRFCalc2 V1.0 © Pierre Caussin, May 2025
User interface: this version has 3 pages: Elements calculate the elements content of a molecule or a mixture of compounds, X-Rays calculate the absorption of X-Rays of a specified energy by the mixture (specified in the Elements page) and Help which displays those hints.
o Elements calculator
o A compound formula should be expressed like Fe or Fe2O3 or Fe2(SO4)3 or CuSO4·8H2O (* (star) can be used as a hydration indicator at the place of the centered dot which may be hard to find), etc. The formulas are case-sensitive i.e. the first character of an element has to be upper case and the second one lower case if present. The Auto cap feature makes it possible to enter the formulas as lower case in most cases: when cu is typed, it will convert to Cu because Cu is a valid element. If the compound CO2 (carbon oxide) is required, type CO2 uppercase or o2c because Co is a valid element name. On the over hand cn will be converted to CN because Cn is not a valid element (in this restricted table that does not include Copernicium).
o A mixture of compounds should be expressed like 20%C1+80%C2 with C1 or C2 = compounds.
o In a mixture, a single concentration can be omitted; in such case it defaults to the rest e.g. 18%Cr+10%Ni+Fe implies Fe=72%
o The total atomic mass is the mass of a single compound or the weighted average of compound masses for a mixture.
o For each element the atomic mass and the weight fraction in the mixture or compound are displayed.
o Press Oxide while a single element is displayed to show the natural oxidation state.
Back to top
o X-Ray absorption calculator
o The lines, absorption edges and absorption coefficients are taken from the Elam database V1.2 (Elam W.T., Ravel B.D. and Sieber J.R. A new atomic database for spectroscopic calculations. Radiat. Phys. Chem. 63 (2) 121-128, 2002).
o The energy of X-rays can be specified as a number of keV like 6.404 or as an absorption edge name like Cu K or an XRF line name like Cu KA1 (Siegbahn style) or Cu K-L3 (IUPAC style). The line name is automatically corrected when a valid edge or line name is sensed; e.g. it is possible to type fek, the display will show Fe K after the k has been entered.
o The energy of the selected X-rays is displayed in keV and the corresponding wavelength in angstroms. If a line name has been entered, the alternate designation (IUPAC vs. Siegbahn styles) is shown first.
o The photoelectric absorption is displayed at energy – 2 eV and energy + 2 eV in case an absorption edge is selected the element of which is part of the compound or mixture; otherwise the unit cm²/g is displayed.
o The coherent and incoherent absorption factors are displayed in the same unit, so as the total absorption.
o Density field: When a single element is specified, a default density is automatically shown, for gases, the density is the gas density at normal temperature and pressure. For multi-elements compounds or mixtures, If a density has previously been indicated for the same formula, the value is automatically retrieved (based on the spelling of the formula only, e.g. CO2 and O2C are not deemed to be same), otherwise the density field is cleared. If the density of the compound is specified, it is used to display the penetration of X-Rays in the material in the absorption calculator window. The specification of the density is optional. Density values shall be strictly positive and below 25; in the version 1.1.1, the dot will automatically be replaced by the locale decimal separator string.
Back to top