Atomic Simulation of the Melting and Mechanical Behaviors of Silicon Nanowires

Round 1

Reviewer 1 Report

The paper presents some interesting results. Certain aspects could benefit from further clarification such as the results presented in Figure 8 and the accompanying text. The legibility of the colour bar scale needs improving in this figure. In Figure 5 the use of light yellow colour should be avoided. The simulation approach needs to be more clearly explained including all the symbols in Table 1.   

The English needs improving in a number of places. Other than minor typographical errors there are instances of poor grammar and missing words in several places. 

Author Response

A: According to the suggestion of the reviewers, we have modified the Figure 5, where we have avoided the light yellow color. Also, we enlarge the color bar scale in order to be convenient for readers to view. And finally, we further explained all the symbols in Table 1, which are in Page 3. We have modified the grammar and spelling mistakes we made in some sentence.

Author Response File: Author Response.pdf

Reviewer 2 Report

Reference: crystals-1317581

Review Report

The MS entitled “Atomic simulation of melting and mechanical behaviors of silicon nanowires” by Dandan Zhao, Jing Li, and Lin Zhang reports on Molecular Dynamics simulations using a three-body potential to study the melting and mechanical behaviours of silicon nanowires (Si NWs).

In the paper three Si NWs with diameters from 0.693 to 1.034 nm were considered. The simulations employed the well-known software General Utility Lattice Program (GULP).

The paper is globally well written, nevertheless it is advisable to carefully review the English and the typing errors of the paper (for instance: “At a high temperature, the the accumulation of structural disorder” in the Abstract. The model, the procedure and the obtained results seem physically reasonable and they shall be considered as being satisfactory.

Nevertheless, taking a closer look to the diameter range studied in the paper it seems difficult to see the point in terms of practical applications.

I kindly ask authors to answer the following points:

1 – Please, could authors comment on the choice of so narrow Si NWs?

2 – Also, please, could authors give some examples of the typical diameters values of Si NWs used in real applications?

3 – Upon completion of tasks in the points 1 and 2, authors must modify their MS accordingly.

4 – As it could be expected, as the diameter of the NW is increased the properties converge towards the one of bulk material. Please, could authors simulate Si NWs with diameters larger than the ones in the present paper to estimate the diameter value at which the NW properties are similar to those of bulk Si.

5 – Could authors comment on the influence on the results if a doping level in the NW is considered?

Author Response

Dear Reviewers,

Thank you for the reviewers’ comments concerning our manuscript entitled “Atomic Simulation of Melting and Mechanical Behaviors of Silicon Nanowires” (Manuscript ID: Crystal-1317581). Those comments are all valuable and very helpful for revising and improving our paper, as well as the important guiding significance to our research. We have studied comments carefully in the attachment. Please see the attachment.

Author Response File: Author Response.pdf

Reviewer 3 Report

The authors describe both the dynamics of the melting transition and the mechanical response to tensile strength at different temperatures of silicon nanowires. Both methods and simulation results are sound and of interest for a CRYSTALS reader; thus the paper can be considered for publication in the journal.

However, before publication, the author should improve the bibliography by including a reference like doi 10.1039/C7CP07583A as well as doi 10.1016/j.commatsci.2008.03.023 within the paragraph regarding the simulation approach, and above all, improving the grammar by correcting the many different mistakes present within the manuscript.    

Author Response

According to the suggestion of the reviewers, we have modified the simulation approach like recommended references. And we also simulated the bulk silicon. These words are in Page 2, and the bulk melting in Fig.4.

Round 2

Reviewer 2 Report

Dear authors,

Thank you for the work on the MS and your responses to my questions.