My understanding is atom% can be obtained from weight% by dividing all latter values by the appropriate atomic weights and normalizing their sum to unity. However, I am having a difficulty in obtaining results in column B from column C, obtained from Maud Crystallographic software as attached in the excel (xls) file. I tried to reproduce column B as shown in column H with discrepancies. Similarly, I tried to reproduce column C as shown in column F, again with discrepancies. Am I missing something ? I thank you for your time and attention.
I apologize for missing the attachment. I seem to have difficulty in attaching the xls/xlsx file. I paste the contain in the csv format instead. To read it in the excel software, the line below can be pasted into a new file and opened in the excel software in the csv format. I am hoping not to give you a hard time to answer the question.
,from Maud,from Maud,,,,,
Simbol,atom frac,weight frac,atom mass,mass,weight frac from column B,,atom frac from column C
1) Sn,0.248563072,0.664264222,118.71,29.50692229,0.671433178,0.005595689,0.243458815
2) O,0.657738536,0.241365114,15.999,10.52315883,0.239455607,0.015086263,0.656377383
3) Si,0.031263222,0.020832071,28.085,0.878027595,0.019979612,0.000741751,0.032272304
4) Zr,9.71E-04,0.002179918,91.224,0.088623224,0.002016631,2.38963E-05,0.001039688
5) P,0.009077484,0.006152107,30.973,0.281156908,0.006397756,0.000198628,0.008641967
6) Y,0.004458462,0.008908689,88.905,0.396379558,0.009019659,0.000100205,0.00435973
7) Ce,0.004619022,0.013789866,140.116,0.647198877,0.01472708,9.84175E-05,0.004281976
8) Ti,0.011196904,0.013792741,47.867,0.535962199,0.012195877,0.000288147,0.012536789
9) Fe,0.010865264,0.015843049,55.845,0.606770658,0.013807131,0.000283697,0.012343161
10) Na,0.001065272,6.54E-04,22.989,0.024489545,0.000557262,2.84503E-05,0.001237826
11) K,2.19E-05,2.28E-05,39.0983,0.000855378,1.94642E-05,5.84258E-07,2.54201E-05
12) Al,0.01338911,0.009647925,26.981,0.361251565,0.008220318,0.000357582,0.015557786
13) Mg,0.001353047,8.78E-04,24.305,0.032885814,0.00074832,3.61344E-05,0.001572146
14) Li,4.04E-05,7.49E-06,6.94,0.000280303,6.37832E-06,1.07879E-06,4.69365E-05
15) Zn,3.03E-05,5.29E-05,65.38,0.001980498,4.50664E-05,8.09128E-07,3.52038E-05
16) B,0.005048684,0.001457646,10.81,0.054576272,0.001241889,0.000134842,0.005866761
17) F,2.98E-04,1.51E-04,18.998,0.005658979,0.000128771,7.95496E-06,0.000346107
Total,1,1,,43.94617849,1,0.022984129,1
Dear Agus, I don't think Maud has a different way of determining
the atomic concentration (weight) of an alloy or compound
(see for example Callister 1995), what I do believe is that
the exact non-reproduction of the results comes from the
value rounding assigned to the atomic weight of each element.
Unfortunately, I was unable to open the attachment.
Dear Ney,
Thank you for the prompt reply and suggestion. The discrepancies between the Maud result and WPS spreadsheet (compatible with excel) are around 1%. Ok, I'll check with major programming language, such as C or Golang (which I prefer).
Best
Dear Ney Luiggi
In replying, I attached a pdf file illustrating my problem above. It contains necessary values in a table and the corresponding formula to obtain the values. Based on Maud's weight fraction, I calculated the atom fraction using JAVA programming language. Also, based on Maud's atom fraction, I calculated the weight fraction using JAVA. JAVA is the language of choice for Maud Software. Then, I calculated the discrepancy percentages for each element in the sample. The sample contains 8 different crystallographic phases. The discrepancies are unbelievably large (more than 10 %) for small atom and weight fractions. I do not believe that the problem stems from the rounding or truncation error. There must be something else very serious, which I probably miss. I would be grateful if you or somebody else could point me in the right direction.
Dear Augus, I was able to open your attached file and I verified
that the formula you use is correct, and the results are also
correct. It would be necessary to look for the difference shown
in some element or elements, both due to excess or defect, not
included in the analysis. Check your diffraction results,
and involved parameters,because with the information provided
we will always reach your same conclusion.
Regards
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