An Integrated Software for Computing Mechanical Properties of Crystalline Material by Means of XRD

Round 1

Reviewer 1 Report

The article is devoted to an important and urgent problem – the calculation of the physical properties of materials directly from their structural data. The authors have created new software, but very vaguely describe how it works. Essential revision of the article is required.

1. The authors point out that earlier in [12], software was developed for calculating the stress of a polycrystalline material. And for what materials can the presented program be applied? Polycrystals? Single crystals? And what is X-ray material (line 56)?
2. All formulae must be explained, i.e. all quantities in formulas. Somewhere the authors explain, somewhere not. The same applies to figures. Figure captions are not very informative. They are very scarce. Everything should be described. For example, what do all the angles and points in Figs. 1 and 2? They are then used in formulae (1)–(13). And what are S and f_i in formula (24)? Figure 5 – what are these L₃ S_i axes?
3. The ideology of the program is not entirely clear. Step 1. Where does the measurement data come from? What is being measured? Does the sample have to be measured twice? Without stress and after stress? Where does d₀ come from? If the sample is polycrystalline, how is it strained? Nothing has been written about samples and their measurement (and this is the main one).
4. The width of the diffraction peak, the precision of determining the maximum depends on many parameters. Algorithm for reduction and integration of data is just one parameter. There is also the quality of the material, its defect structure, and the uniform distribution of defects in the crystal. In one sample there may be more of them, in another less. The widths of diffraction peaks for different samples of the same material can be different. What should be done in this case? A large number of samples is needed to test the program. Where is it written about? The diffractometer, the operating mode of the tube, the accuracy of the detector, and the temperature in the room can also introduce an error. There are a lot of parameters. In connection with these, the sentence is completely incomprehensible (lines 39–41):

Moreover, a distinguished advantage over the other methods is that it can determine the standard deviations from a single measurement without replication of measurement [12].

Standard deviations can be different in different measurements. What is random diffraction (line 42)?

5. The English needs to be significantly improved. Bad English causes all kinds of absurdities. X-rays were not invented (line 27), they were discovered. What are X-ray techniques? d_hkl is the interplanar spacing, not the lattice spacing of a diffraction plane (hkl). Line 245 – the first sentence of the paragraph is not completed, the predicate is missing.
6. The sentence is not clear (lines 46–48):

However, the absorption factors for various measurement methods are not fully derivate and are not embedded in the commercial X-ray systems.

The absorption coefficient depends on the composition and size of the sample. What does the method and X-ray equipment have to do with it? The software of all known diffractometers makes it easy to determine the absorption coefficient of the sample under study if its chemical composition and dimensions are known.

Author Response

Dear Reviewer.

Thank you for your suggestion. We have added some sentences and corrected in the paper (blue color) based on your comments. We believe that the manuscript has become more cohesive with this modification.

Again, thank you for giving us the opportunity to strengthen our manuscript with your valuable comments and queries. We have worked hard to incorporate your feedback and hope that these revisions persuade you to accept our submission.

Sincerely,

Prof. Dr-Ing. Dang Thien Ngon

Author Response File: Author Response.docx

Reviewer 2 Report

Review of the manuscript "An Integrated Software for Computing Mechanical Properties of Crystalline Material by Means of X-Ray Diffraction".

It is about a new computational software for determining mechanical properties of materials.

The manuscript appears interesting and almost clear. English acceptable.

However the following major revisions are required:

Line  27: X-rays were discovered, not invented!

Introduction is confusing mixing different experimental techniques (XRD, magnetic, unltrasound). Please modify!

Line 67-69: please reformulate the sentence.

In the introduction the possibility of investigating about mechanical induced twin is not considered, as evidenced in DOI:10.1007/s11661-007-9318-z.

Line 231: please remove "of".

Figure 4 is not called in the main text.

Table 5 is not called in the main text.

Table 2: please check 10 A (maybe mA?).

Table 5: please add measurement unit.

Line 287: Nickel, not nikel.

Discussion should be separated from results. Please add a paragraph.

References (all) are not in compliance with the journal requirements.

Author Response

Dear Reviewer.

Thank you for your suggestion. We have added some sentences and corrected in the paper (green color) based on your comments. We believe that the manuscript has become more cohesive with this modification.

Again, thank you for giving us the opportunity to strengthen our manuscript with your valuable comments and queries. We have worked hard to incorporate your feedback and hope that these revisions persuade you to accept our submission.

Sincerely,

Prof. Dr-Ing. Dang Thien Ngon

Author Response File: Author Response.docx

Round 2

Reviewer 1 Report

The authors have significantly improved the article, but some comments remain.

Line 44 random diffraction - no such term exists. Diffraction occurs only under certain conditions, which are described by the Wolfe-Bragg equation. It is better to write the sentence like this:

This is because the diffraction of photons in the crystal matrix occurs in all directions, thus functions calculated from X-ray counting, such as peak position, stress, line width, and others, are random functions and contain coherent reproducibility of measured values [12,13].

Line 178. If we say interplanar distance, then we already mean that we are talking about distances between planes (hkl), therefore part of the sentence “of a diffraction plane (hkl) ”should be removed.

Why are the figures so blurry? Are they of such poor quality? Or does the publisher deliberately reduce the quality of the figures to reduce the size of the transferred files?

Author Response

Dear Reviewer,

First at all we thank the reviewers as well as the editors for valuable comments and suggestions on our manuscript. We have carefully studied the comments and suggestions and revised our paper accordingly. We are pleased to submit a revised version of our manuscript, entitled “An Integrated Software for Computing Mechanical Properties of Crystalline Material by Means of X-Ray Diffraction”. We hope that the revised manuscript is now suitable for publication in MDPI.

Yours sincerely,
Prof. Dr.-Ing. Dang Thien Ngon
Corresponding author

Author Response File: Author Response.doc

Reviewer 2 Report

The manuscript has been significantly improved.

However in the addition some unacceptable englis mistakes have been made.

Revised version:

Line 32 "techniques have" NOT has;

Line 38 "and etc. [11]". Please specify the reason of the citation;

Line 54 "the proportional counter... is used" NOT ARE USED.

Line 57 "the absorption factor is" NOT ARE.

Line 97 "The measurement data are" NOT IS.

Line 117 "The angles are" NOT "the angle are".

Line 302 has no sense "be applied to non destructively determine???". Please reformulate.

Line 320-321 has no sense "Table 7 is experimental conditions for...???". Please reformulate.

Line 336-337 has no sense "Table 9 is experimental conditions for...???". Please reformulate.

It is recommended to add in the introduction the possibility of investigating about microstructural modifications as mechanical induced twin (DOI:10.1007/s11661-007-9318-z) as further application field. The paper deals with XRD analysis for the identification of phase changes, texture, dislocation density and frequency of mechanical twins in the comparison before and after small charge explosions on the surface of the samples

After the changes the manuscript can be reconsidered for publication.

Author Response

Dear Reviewer,

First at all we thank the reviewers as well as the editors for valuable comments and suggestions on our manuscript. We have carefully studied the comments and suggestions and revised our paper accordingly. We are pleased to submit a revised version of our manuscript, entitled “An Integrated Software for Computing Mechanical Properties of Crystalline Material by Means of X-Ray Diffraction”. We hope that the revised manuscript is now suitable for publication in MDPI.

Yours sincerely,
Prof. Dr.-Ing. Dang Thien Ngon
Corresponding author

Author Response File: Author Response.doc

Round 3

Reviewer 2 Report

Accept in present form