Effects of Number of Atoms and Doping Concentration on the Structure, Phase Transition, and Crystallization Process of Fe1-x-yNixCoy Alloy: A Molecular Dynamic Study
Round 1
Reviewer 1 Report
Review for “Molecular Dynamic Study Effect of Atomic Number, Doping 2 Concentration on Structure, Phase Transition, and Crystalliza-3 tion of Fe1-x-yNixCoy Alloy”
In this study, Trong et al. investigated the determining factors of structure and properties of Fe1-x-yNixCoy alloy. The study covers several aspects of the alloy properties. However, the manuscript mainly describes the phenomenon with few comments on the fundamental mechanism at atomistic level, which is critical in a material study, especially with molecular dynamics. I find the quality of the manuscript doesn’t meet the criteria of Applied Science journal.
1. In the Abstract, what do you mean by height of RDF? This is very ambiguous.
2. The manuscript needs extensive revision for language and grammar. For example, line 90 to 91 on page 2, there is no verb in this sentence.
3. In the method section, regarding the fitting of Sutton-Chen to experimental values, please provide more details about the prediction accuracy on energy, phase stability, hole formation, and surface binding energy.
4. Please explicitly state “amor” stands for amorphous before using the self-created abbreviation.
5. Regarding the effect of the # of atoms, the authors have not commented upon the underlying cause of increased crystallization. However, given the periodic boundary condition applied in the simulation, I don’t think this is the correct interpretation. It is more likely the small box size caused unphysical periodic behavior of the system in MD.
Author Response
- Review for “Molecular Dynamic Study Effect of Atomic Number, Doping 2 Concentration on Structure, Phase Transition, and Crystalliza-3 tion of Fe1-x-yNixCoy Alloy”
In this study, Trong et al. investigated the determining factors of structure and properties of Fe1-x-yNixCoy alloy. The study covers several aspects of the alloy properties. However, the manuscript mainly describes the phenomenon with few comments on the fundamental mechanism at atomistic level, which is critical in a material study, especially with molecular dynamics. I find the quality of the manuscript doesn’t meet the criteria of Applied Science journal.
Answer:
The authors thank the editor very much, for taking the valuable time to read and for the very helpful comments to help the authors to edit and improve the content of the manuscript in the best way. The authors found that there were many shortcomings such as not having deeply analyzed the content and results of the manuscript, in this very large revision, these shortcomings will meet the editor's requirements. The following are the authors' responses to improve the content of the manuscript.
- In the Abstract, what do you mean by height of RDF? This is very ambiguous.
Answer:
The height of the RDF is the maximum probability density value of finding the number of atoms at the first peak of the radial distribution function. For the simulation method, the researchers used the coordination number sphere determined by centering the coordination number sphere at a position of the atom and drawing around with the coordination number sphere to determine the density of atoms present in the sphere and then calculate the average statistic for all positions of the atom. The position with the highest density is the first peak height of the RDF, denoted by g(r).
- The manuscript needs extensive revision for language and grammar. For example, line 90 to 91 on page 2, there is no verb in this sentence.
Answer:
The authors have greatly corrected the errors in style, and grammar and added verbs in lines 90 and 91 of page 2, hoping to meet the editor's request.
- In the method section, regarding the fitting of Sutton-Chen to experimental values, please provide more details about the prediction accuracy on energy, phase stability, hole formation, and surface binding energy.
Answer:
The authors used the embedded Sutton-Chen interaction potential field [47-50] to study the structural features and phase transition of the Fe1-x-yNixCoy alloy, which is an accurate potential field. The accuracy is very large for 1-component metals [], 2-component alloys []. Currently, there are no studies to study the structural characteristics of 3-component alloys, so within the scope of this article, the authors take the bond lengths to compare with the bond lengths of the three-component alloys. 1-component metal and 2-component alloy as a criterion to evaluate the accuracy of the results and explain the reason why the bond length of this alloy has a constant value are due to the electrical interaction. element, the lattice constant values ​​of these three-component alloys are approximately equal and are all ferromagnetic.
- Please explicitly state “amor” stands for amorphous before using the self-created abbreviation.
Answer:
The authors have added all words and abbreviations to all parts of the manuscript, hoping to satisfy the editor's request.
- Regarding the effect of the # of atoms, the authors have not commented upon the underlying cause of increased crystallization. However, given the periodic boundary condition applied in the simulation, I don’t think this is the correct interpretation. It is more likely the small box size caused unphysical periodic behavior of the system in MD.
Answer:
The authors thank the editor's very good and meaningful comments for helping the author to add more content on the effect of atomic numbers and explaining the reasons why increasing atomic numbers leads to the combination The increase in crystallinity is caused by the size effect. As the number of atoms increases, the density of atoms increases, which increases crystallization, not due to periodic boundary conditions as understood by the editor. With periodic boundary conditions, only the effect of increasing the accuracy of the results, reducing the influence of surface factors caused.
Reviewer 2 Report
Reviewers' comments:
Manuscript number: applsci-1868085
Title: Molecular dynamic study effect of atomic number, doping concentration on structure, phase transition, and crystallization of Fe1-x-yNixCoy alloy.
The manuscript reported on Molecular dynamic study effect of atomic number, doping concentration on structure, phase transition, and crystallization of Fe1-x-yNixCoy alloy. The manuscript needs a detailed editing. It cannot be recommended for publication in the present form. I hope the following points would be helpful for the authors.
The authors need to consider the following comments
- The introduction section should be improved.
- 2. Method of calculation - should be provide more details.
- Figure 1c and d - not clear make clear.
- Figure 2 – not clear make clear.
- 3.2.3. Effect of temperature - section should be improved.
- Several faults: are added or missing spaces between words (For example: line numbers – 17, 37, 41, 182, 211, 253, and etc…).
- Please provides the references for equations and formula.
- Main findings should also be provided in conclusions.
- References: make all references in same format for volume number, page number and journal name, because it is difficult to searching and reading.
- Author should provide Graphical Abstract.
- Some sentences need reconstruction and the level of English should be improved.
Based on these, I advise the authors to rectify the above mentioned errors and we hope to re-evaluate the revised manuscript.
Author Response
1.Manuscript number: applsci-1868085
Title: Molecular dynamic study effect of atomic number, doping concentration on structure, phase transition, and crystallization of Fe1-x-yNixCoy alloy. The manuscript reported on Molecular dynamic study effect of atomic number, doping concentration on structure, phase transition, and crystallization of Fe1-x-yNixCoy alloy. The manuscript needs a detailed editing. It cannot be recommended for publication in the present form. I hope the following points would be helpful for the authors. The authors need to consider the following comments
Answer:
The authors thank the editor very much, for taking the valuable time to read and for the very helpful comments that helped the authors to edit and improve the content of the manuscript.
2.The introduction section should be improved.
Answer:
The authors have improved the content considerably by adding some discussion to enrich the manuscript content.
- 2. Method of calculation -should be provide more details.
Answer:
The authors have added content to the numerical methods section to clarify the problem in detail.
4.Figure 1c and d - not clear make clear.
Answer:
Figure 1c is the determination of bond length and radial distribution function height of links Fe-Fe, Fe-Ni, Fe-Co, Ni-Ni, Ni-Co, and Co-Co.
Figure 1d determines the number of structural units FCC, HCP, BCC, and Amor present in the material, and based on this we can determine the crystallization process of the material when changing influencing factors.
5.Figure 2 – not clear make clear.
Answer:
The authors have clarified by adding more analytical content, and editing Figures 2a1, a2, a3, and c2 to make it easier for readers to understand.
6.3.2.3. Effect of temperature - section should be improved.
Answer:
The authors have added content and clarified issues that hopefully have met the editor's request.
7.Several faults: are added or missing spaces between words (For example: line numbers – 17, 37, 41, 182, 211, 253, and etc…).
Anwer:
The authors have fully revised the content of the manuscript, hoping to meet the editor's request
8.Please provides the references for equations and formula.
Answer:
The authors have added references to equations and formulas in the manuscript content
9.Main findings should also be provided in conclusions.
Answer:
The authors have added the results in the conclusion of the manuscript
10.References: make all references in same format for volume number, page number and journal name, because it is difficult to searching and reading.
Answer:
The authors have agreed on the references
11.Author should provide Graphical Abstract.
Answer:
Authors have added graphic summaries
12.Some sentences need reconstruction and the level of English should be improved.
Based on these, I advise the authors to rectify the above mentioned errors and we hope to re-evaluate the revised manuscript.
Answer:
The authors have greatly edited the entire content of the manuscript such as correcting the entire content, style, and grammar errors in English. Hopefully, the content of this revision has met the requirements of the editor.
Reviewer 3 Report
Review of the manuscript Molecular Dynamic Study Effect of Atomic Number, Doping Concentration on Structure, Phase Transition, and Crystallization of Fe1-x-yNixCoy Alloy for Applied Sciences MDPI.
The paper by Dung Nguyen Trong et al. contains the molecular dynamics simulations of Fe1-x-yNixCoy alloys with varying doping concentration, atomic number, and temperature on the structural characteristics, phase transition, and crystallization.
In the present version, the manuscript contains a bunch of results without detailed conclusions and comparisons with the previous studies. Typically, in the text it looks like in lines 261-262: "These results are consistent with the previous research results ... [17-23, 34-42, 75]."
Similarly, the conclusions provide very little advance of the present study over the literature.
There are some points to be corrected in the manuscript:
The abstract and conclusions are not appropriate for publication in the present form. These numbers should be analyzed in the course of the research, only the systematic conclusions drawn
In lines 110, 112, 194 and others, English should be polished
line 90: a word is missing, e.g., distribute or set up
the compound name in Fig 1a should be removed from the figure, it cover the part of the figure
Fig 3 c3 is cropped with borders
English of the manuscript should be massively improved!
Based on the above considerations, I recommend to revise the manuscript.
Author Response
1.Review of the manuscript Molecular Dynamic Study Effect of Atomic Number, Doping Concentration on Structure, Phase Transition, and Crystallization of Fe1-x-yNixCoy Alloy for Applied Sciences MDPI.
The paper by Dung Nguyen Trong et al. contains the molecular dynamics simulations of Fe1-x-yNixCoy alloys with varying doping concentration, atomic number, and temperature on the structural characteristics, phase transition, and crystallization.
Answer:
The authors thank the editor very much, for taking the valuable time to read and for the very helpful comments that helped the authors to edit and improve the content of the manuscript.
2.In the present version, the manuscript contains a bunch of results without detailed conclusions and comparisons with the previous studies. Typically, in the text it looks like in lines 261-262: "These results are consistent with the previous research results ... [17-23, 34-42, 75]."
Answer:
The authors have edited and added
3.Similarly, the conclusions provide very little advance of the present study over the literature.
Answer:
The authors have edited and added to clarify the content of the article.
4.There are some points to be corrected in the manuscript:
Answer:
The authors have revised the entire content of the manuscript hoping to meet the editor's request.
5.The abstract and conclusions are not appropriate for publication in the present form. These numbers should be analyzed in the course of the research, only the systematic conclusions drawn
Answer:
The authors have revised the manuscript content
6.In lines 110, 112, 194 and others, English should be polished
Answer:
The authors have corrected the entire style, and English grammar errors and hope to have met the editor's request.
7.line 90: a word is missing, e.g., distribute or set up the compound name in Fig 1a should be removed from the figure, it cover the part of the figure Fig 3 c3 is cropped with borders
Answer:
The authors have edited the content, and the image to be appropriate
8.English of the manuscript should be massively improved!
Answer:
The authors have greatly corrected errors in English grammar and style, hoping that the revised draft content has met the editor's requirements.
9.Based on the above considerations, I recommend to revise the manuscript.
Answer:
The authors have edited the entire manuscript, thanks to the editor for the very helpful comments that gave the author the opportunity to edit the manuscript content to the best.
Round 2
Reviewer 1 Report
The quality of the manuscript has been improved in the revised version. My comments and questions have been clearly addressed as well. I recommend this manuscript for publication on Applied Science.
Reviewer 2 Report
The authors revised the manuscript according to the reviewers' comments.
Reviewer 3 Report
The revised manuscript can be published.
