A Study on the Structural Features of Amorphous Nanoparticles of Ni by Molecular Dynamics Simulation
Round 1
Reviewer 1 Report
A manuscript contains original research work, where the authors discuss the results of a study of the influence of various factors on the structural features of amorphous Ni nanoparticles. I recommend to accept current manuscript, however, there are some aspects in this manuscript that should be improved:
1. The introduction should end with a paragraph showing what important and new things have been done in this work. In [71] the authors have already used the MDS method to study the structural features of amorphous Ni nanoparticles.
2. In the introduction, the authors attributed their work to the articles [46] and [82]. However, this is not the case. An explanation (clarification) is required.
3. Analysis of Table 1 shows that with increasing HR from 5.105 K/s to 5.107 the value of D remains practically constant. A further increase in HR up to 108 K/s leads to sharp increase in D up to 16.04 nm. It is necessary to give an explanation to the observed results.
4. The authors also leave out the explanation of behavior of E with increasing HR. When HR increases from 5.105 to 5.106 /'s, the value of E drops from - 0.725 to - 0.811 eV. Then at 107 K/s its increase to - 0.779 eV is observed, and then at 5.107 K/s the decrease in D continues. Finely, at 108 K/s sharp increase up to 169.119 eV (more than two orders of magnitude) is recorded. In addition to simple description of the results obtained in the article, an explanatory comments is required.
5. In describing the dependence E = f(T) the authors point out a weak increase in E in the range 300 - 600 K and linear increase at T>700 K. It can be seen that in both sections there is a linear increase in E with increasing T.
6. The title of the article is not very succesful. The word "new" should be removed, because the authors have already used the MDS method in the previous article.
7. English needs careful editing.
Author Response
Review 1
- A manuscript contains original research work, where the authors discuss the results of a study of the influence of various factors on the structural features of amorphous Ni nanoparticles. I recommend to accept current manuscript, however, there are some aspects in this manuscript that should be improved:
Answer
Thank you for your letter and for the reviewers’ comments concerning our manuscript. Those comments are all valuable and very helpful for revising and improving our paper, as well as the important guiding significance to our researches. We have studied comments carefully and have made corrections which we hope meet with approval. Revised portions are marked in red in the paper. The main corrections in the paper and the response to the reviewer’s comments are as follows:
- The introduction should end with a paragraph showing what important and new things have been done in this work. In [71] the authors have already used the MDS method to study the structural features of amorphous Ni nanoparticles.
Answer
The authors edited and added content at the end of the article's introduction to clarify the novelty of the article's content compared to previously published work [71]. The authors hope that this addition has fully met the editor's request.
3.In the introduction, the authors attributed their work to the articles [46] and [82]. However, this is not the case. An explanation (clarification) is required.
Answer
The authors thanked the editor for pointing out the author's omission, the authors did not specify which documents were used to study the structure, which documents were used to study the mechanical properties of amorphous Ni nanomaterials. In this revision, the authors made corrections and changes in the content of the manuscript and indicated correctly each reference.
- Analysis of Table 1 shows that with increasing HR from 5.105K/s to 5.107the value of D remains practically constant. A further increase in HR up to 108 K/s leads to sharp increase in D up to 16.04 nm. It is necessary to give an explanation to the observed results.
Answer
The authors explained that the reason was that the authors had rounded the error results to 1%, leading to not seeing the decrease in D, the sharp increase in D size at the heating rate of 108 K/s was due to when the heating rate is too large, the size of the material increases suddenly. The changed elements have been edited and added by the author to the content of the manuscript.
- The authors also leave out the explanation of behavior of E with increasing HR. When HR increases from 5.105to 5.106/'s, the value of E drops from - 0.725 to - 0.811 eV. Then at 107 K/s its increase to - 0.779 eV is observed, and then at 5.107 K/s the decrease in D continues. Finely, at 108 K/s sharp increase up to 169.119 eV (more than two orders of magnitude) is recorded. In addition to simple description of the results obtained in the article, an explanatory comments is required.
Answer
The authors thank the editor for pointing out this unfortunate omission, as in the question above, the authors explained that the reason is because the size change is very small, so the authors has rounded the result to a very small error. That’s why, no increase in the size was observed, leading to a decrease in the interaction energy, but until the heating rate increased to 108 K/s, the rate of change of state of the material could not keep up with the change of the heating rate leads to the material breaking down the structure caused by the thermal pulse process.
- In describing the dependence E = f(T) the authors point out a weak increase in E in the range 300 - 600 K and linear increase at T>700 K. It can be seen that in both sections there is a linear increase in E with increasing T.
Answer
The authors thank the editor for showing very accurately the formation of two distinct regions of the material, with the obtained results showing that the material has formed two linear regions. The relationship between the temperature and the energy of the material follows the rule of phase 1. On the other hand, the intersection point between them is called the glass transition point and this is considered the singularity of the structural phase transition of the material
- The title of the article is not very succesful. The word "new" should be removed, because the authors have already used the MDS method in the previous article.
Answer
Thanks for your comment. The authors has edited and removed the word "new" in the title of the article content
- English needs careful editing.
Answer
Thanks for your comment. The authors has revised the entire English style, structure, and grammar.
The author thanks the editor for reading, with very accurate comments that give the author the opportunity to correct and improve the content of the manuscript.
Author Response File: 
Author Response.pdf
Reviewer 2 Report
In this paper, the authors employed Molecular Dynamics simulations to show the structural changes and properties of Ni nanoparticles when varying the temperature ratio.
The topic is of interest to all scientists that need to build and study nanoparticles. However, the paper is not very clear. Especially in the results section, authors give a lot of numbers for the g(r), energy and so on, but the sentences are not clear:
- lines 108-117 and 135-145 are not clear and they should be rephrased
- in lines 76-77 a reference is missing on the Pak-Doyama pair interaction
In figures of the RDF, the symbol Angstrom has a zero over it and is not correct
About the g(r), bond-order etc. I suggest to read this recent paper about disordered systems: ACS omega 7 (27), 23255-23264
Author Response
Review 2
- In this paper, the authors employed Molecular Dynamics simulations to show the structural changes and properties of Ni nanoparticles when varying the temperature ratio.
The topic is of interest to all scientists that need to build and study nanoparticles. However, the paper is not very clear. Especially in the results section, authors give a lot of numbers for the g(r), energy and so on, but the sentences are not clear:
Answer
The author thanks the editor for taking his useful time to read, there are very useful comments that give the authors the opportunity to edit and improve the content of the manuscript. The following are responses to the editor's comments.
- lines 108-117 and 135-145 are not clear and they should be rephrased
Answer
The authors has edited and perfected the text content
- in lines 76-77 a reference is missing on the Pak-Doyama pair interaction
Answer
The authors has edited and added references in the content of the manuscript
- In figures of the RDF, the symbol Angstrom has a zero over it and is not correct
Answer
The authors edited the number "0" with the letter "o" in the figure figures of RDF
- About the g(r), bond-order etc. I suggest to read this recent paper about disordered systems: ACS omega 7 (27), 23255-23264
Answer
The authors thank you for this useful work, I have updated this reference to add this reference to the body of the manuscript.
Finally, the author thanks the editor very much, for making very useful contributions to give the author the opportunity to edit and complete the content of the manuscript and hope that this overall correction has met the editor's request.
Author Response File: Author Response.pdf
Round 2
Reviewer 1 Report
The authors took into account all the comments of reviewer. The text has been corrected and supplemented in accordance with the reviewer's comments. The article can be accepted for publication.
Author Response
Review 1
The authors took into account all the comments of reviewer. The text has been corrected and supplemented in accordance with the reviewer's comments. The article can be accepted for publication.
Anwer:
The author thanks the reviewer very much for taking the time to read and give very useful comments to help the author have the opportunity to edit and improve the content of this manuscript.
Author Response File: 
Author Response.docx
Reviewer 2 Report
The revised version has been improved from the first draft. I have some concerns about some points:
1. line 98/135: "r is the link between atoms", I wll say that r is the distance between atoms
2. it is not clear if the NP is empty or if it is full. This is because Figure 2, a6) shows an empty NP, probably due to the too fast temperature change. I suggest authors to explicitly state if the NP is empty or not.
3. line 165: "remains conStant"
4. line 121 is not clear.
5. it is not clear to me why with the fastest temperature change (figure 2 a6), the shape remains spherical. Did authors employed a constraint on the distance of the atoms from the center of the simulation box to have the spherical shape?
Author Response
Review 2
The revised version has been improved from the first draft. I have some concerns about some points:
Anwer:
The author thanks the reviewer very much for taking the time to read and give very useful comments to help the author have the opportunity to edit and improve the content of this manuscript. The following are the author's responses.
- line 98/135: "r is the link between atoms", I wll say that r is the distance between atoms
Anwer:
The author has edited and changed the text from “r is the link between atoms” to “r is the distance between atoms”.
- it is not clear if the NP is empty or if it is full. This is because Figure 2, a6) shows an empty NP, probably due to the too fast temperature change. I suggest authors to explicitly state if the NP is empty or not.
Anwer:
NP is empty because when the temperature is increased too quickly 108K/s, the atoms are blown out of the material, and empty are formed.
- line 165: "remains conStant"
Anwer:
Edited by the author at the request of the reviewer.
- line 121 is not clear.
Anwer:
The author rewrote line 121, hoping to meet the reviewer.
- it is not clear to me why with the fastest temperature change (figure 2 a6), the shape remains spherical. Did authors employed a constraint on the distance of the atoms from the center of the simulation box to have the spherical shape?
Anwer:
The reason is that the author has given the material a free boundary condition, so the model can only increase or decrease the size but cannot destroy the spherical structure of the material. The author also does not use any restriction on the distances of atoms calculated from the center of the simulation box to have a spherical shape as understood by the review and I hope the review will reconsider this statement. As the author mentioned in the calculation method section, the author uses the method of randomly seeding atoms into a spherical model created by free boundary conditions.
Hope all the above comments have met the reviewer, thank you very much!
Author Response File: Author Response.pdf
Round 3
Reviewer 2 Report
Authors replied in a comprhensive way to all my concerns
