Exploring the Impact of Zirconium Doping on the Mechanical and Thermodynamic Characteristics of Pt-40Rh Alloy through First-Principles Calculations
Round 1
Reviewer 1 Report
The work has an interesting theme and platinum-based alloys have an important appeal in terms of their potential for application in the aerospace area. The addition of zirconium (Zr) to Pt-Rh alloys could be an interesting strategy for improving the performance of this class of material. The proposal to use DFT to determine the mechanical and thermodynamic parameters of Pt-Rh alloys modified with Zr could have resulted in an impactful work. However, conceptually this work is very confusing and some of the results reported are contradictory. There was a lack of standardization in the use of some terminology, for example: composition was sometimes presented in atomic terms and sometimes in percentage by weight, which was confused with mass fraction, calculations at "zero temperature and pressure", the use of the word "alloy" and in the end everything became "crystal".
Due to the problems with the conceptualization of the manuscript and the results reported, I recommend that the work be rejected.
- The writing is poor.
Author Response
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Reviewer 2 Report
1. The microstructural evidence is lacking, which is considered as most important observation, when one of the elements is varying. Direct jumping into the mechanical properties (elastic constant, etc.) with microstructural evidence is useless.
2. Is there any evidence of the mechanical properties Evalution, i.e., strength, hardness etc. that can be comparable to the present results of this particular composition?
3. Refer the article "Effect of Zr content on structure property relations of Ni-Zr alloy thin films with mixed nanocrystalline and amorphous structure" to discuss the crystal structure, lattice parameter, hardness and elastic modulus variation with Zr concentrations.
4. Molecular dynamics simulations also can be used to calculate the mechanical properties. Then what is the advantage of using First principle calculations.
Extensive English writing skill is required.
Author Response
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Reviewer 3 Report
The submitted manuscript brings a theoretical study on adding Zr element in a Pt-Rh alloy. Many variables were considered for the theoretical investigation, and I judged the paper as suitable and having scientific merit sound. I also carefully read this work three times to guarantee a solid recommendation for my decision. The document is well presented and written and deserves acceptance as I see that this study is a starting point and background for experimental investigation according to the proposed quantity of Zr in the alloy. Additionally, the models and equations utilized to perform the theoretical investigations are well consolidated in the scientific community. I strongly recommend acceptance of this paper in its present form.
Author Response
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Round 2
Reviewer 1 Report
In general, the corrections made by the authors improved the clarity of the text. But there are some corrections to be made, as I'll highlight below:
Abstract
Line 19-21 and 23: There is confusion with the term "mass fraction", which according to the composition of the alloys should be "weight percent". Please access the web page below to improve your understanding of the correct terminology.
https://www.ausetute.com.au/weightpc.html#:~:text=Mass%20fraction%20(weight%20fraction)%20and,total%20mass%20of%20the%20solution.
2.3 Thermodynamic properties calculation
line 106: Pt-40Rh-xZr crystals, is it a crystal or an alloy? If it is a crystal, what type of crystal structure is used to determine/simulate the thermodynamic properties?
line 128: 3.1 Basic physical properties of the Pt-40Rh-Zr alloy, again is it crystal or alloy ?
Line 130 to 133: Some conversions are made from "mass ratio" to "atomic ratio", which then becomes "atomic concentration", which later appears as "mass fraction". It is very complicated to understand these conversions from quantity to mass throughout the text. Somehow the terms need to be standardized.
Line 141 and 143: "Zr content" and "Zr compositions" so, as mentioned above, these terms should be standardized.
Line 164, Table 2-Why is the crystal system (column 2) used orthorhombic when the supposed crystal structure of the material is cubic?
line 183: As previously mentioned, the concentration appears in "percentage by weight" (1.0 wt% Zr).......very confusing!
line 199 to 201: No hardness data in the literature to compare with the simulated data presented in this work ?
line 208 to 214: I honestly don't understand the addition of this discussion in relation to the results presented for hardness. Again, very confusing!
Author Response
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Author Response File: Author Response.pdf
Reviewer 2 Report
Now ready for publication.
Author Response
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Author Response File: Author Response.pdf
