Error Analysis and Correction for Quantitative Phase Analysis Based on Rietveld-Internal Standard Method: Whether the Minor Phases Can Be Ignored?
The Rietveld-internal standard method for Bragg-Brentano reflection geometry (θ/2θ) X-ray diffraction (XRD) patterns is implemented to determine the amorphous phase content. The effect of some minor phases on quantitative accuracy is assessed. The numerical simulation analysis of errors and the rela...
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| Format: | Article |
| Language: | English |
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MDPI AG
2018-02-01
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| Series: | Crystals |
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| Online Access: | http://www.mdpi.com/2073-4352/8/3/110 |
| _version_ | 1828153780794818560 |
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| author | Piqi Zhao Lingchao Lu Xianping Liu Angeles G. De la Torre Xin Cheng |
| author_facet | Piqi Zhao Lingchao Lu Xianping Liu Angeles G. De la Torre Xin Cheng |
| author_sort | Piqi Zhao |
| collection | DOAJ |
| description | The Rietveld-internal standard method for Bragg-Brentano reflection geometry (θ/2θ) X-ray diffraction (XRD) patterns is implemented to determine the amorphous phase content. The effect of some minor phases on quantitative accuracy is assessed. The numerical simulation analysis of errors and the related corrections are discussed. The results reveal that high purity of crystalline phases in the standard must be strictly ensured. The minor amorphous or non-quantified crystalline phases exert significant effect on the quantitative accuracy, even with less than 2 wt% if ignored. The error levels are evaluated by numerical simulation analysis and the corresponding error-accepted zone is suggested. To eliminate such error, a corrected equation is proposed. When the adding standard happens to be present in sample, it should be also carefully dealt with even in low amounts. Based on that ignorance, the absolute and relative error equations (ΔAE, ΔRE) are derived, as proposed. The conditions for high quantitative accuracy of original equation is strictly satisfied with a lower amount of standard phase present in sample, less than 2 wt%, and a higher dosage of internal standard, larger than 20 wt%. The corrected equation to eliminate such quantitative error is suggested. |
| first_indexed | 2024-04-11T22:30:40Z |
| format | Article |
| id | doaj.art-ea18c104b5a04d218fa00762f3dbf5c9 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-04-11T22:30:40Z |
| publishDate | 2018-02-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-ea18c104b5a04d218fa00762f3dbf5c92022-12-22T03:59:28ZengMDPI AGCrystals2073-43522018-02-018311010.3390/cryst8030110cryst8030110Error Analysis and Correction for Quantitative Phase Analysis Based on Rietveld-Internal Standard Method: Whether the Minor Phases Can Be Ignored?Piqi Zhao0Lingchao Lu1Xianping Liu2Angeles G. De la Torre3Xin Cheng4Shandong Provincial Key Laboratory of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022, ChinaShandong Provincial Key Laboratory of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022, ChinaSchool of Materials Science and Engineering, Tongji University, Shanghai 201804, ChinaDepartamento de Química Inorgánica, Cristalografía y Mineralogía, Universidad de Málaga, 29071 Málaga, SpainShandong Provincial Key Laboratory of Preparation and Measurement of Building Materials, University of Jinan, Jinan 250022, ChinaThe Rietveld-internal standard method for Bragg-Brentano reflection geometry (θ/2θ) X-ray diffraction (XRD) patterns is implemented to determine the amorphous phase content. The effect of some minor phases on quantitative accuracy is assessed. The numerical simulation analysis of errors and the related corrections are discussed. The results reveal that high purity of crystalline phases in the standard must be strictly ensured. The minor amorphous or non-quantified crystalline phases exert significant effect on the quantitative accuracy, even with less than 2 wt% if ignored. The error levels are evaluated by numerical simulation analysis and the corresponding error-accepted zone is suggested. To eliminate such error, a corrected equation is proposed. When the adding standard happens to be present in sample, it should be also carefully dealt with even in low amounts. Based on that ignorance, the absolute and relative error equations (ΔAE, ΔRE) are derived, as proposed. The conditions for high quantitative accuracy of original equation is strictly satisfied with a lower amount of standard phase present in sample, less than 2 wt%, and a higher dosage of internal standard, larger than 20 wt%. The corrected equation to eliminate such quantitative error is suggested.http://www.mdpi.com/2073-4352/8/3/110Rietveldquantitative analysiscorrected equationamorphous |
| spellingShingle | Piqi Zhao Lingchao Lu Xianping Liu Angeles G. De la Torre Xin Cheng Error Analysis and Correction for Quantitative Phase Analysis Based on Rietveld-Internal Standard Method: Whether the Minor Phases Can Be Ignored? Crystals Rietveld quantitative analysis corrected equation amorphous |
| title | Error Analysis and Correction for Quantitative Phase Analysis Based on Rietveld-Internal Standard Method: Whether the Minor Phases Can Be Ignored? |
| title_full | Error Analysis and Correction for Quantitative Phase Analysis Based on Rietveld-Internal Standard Method: Whether the Minor Phases Can Be Ignored? |
| title_fullStr | Error Analysis and Correction for Quantitative Phase Analysis Based on Rietveld-Internal Standard Method: Whether the Minor Phases Can Be Ignored? |
| title_full_unstemmed | Error Analysis and Correction for Quantitative Phase Analysis Based on Rietveld-Internal Standard Method: Whether the Minor Phases Can Be Ignored? |
| title_short | Error Analysis and Correction for Quantitative Phase Analysis Based on Rietveld-Internal Standard Method: Whether the Minor Phases Can Be Ignored? |
| title_sort | error analysis and correction for quantitative phase analysis based on rietveld internal standard method whether the minor phases can be ignored |
| topic | Rietveld quantitative analysis corrected equation amorphous |
| url | http://www.mdpi.com/2073-4352/8/3/110 |
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