Critical Evaluation and Thermodynamic Modeling of the Li-Se and Na-Se Binary Systems Using Combined CALPHAD and First-Principles Calculations Method
Round 1
Reviewer 1 Report
The work is a solid thermodynamic assessment of two important lightweight binary systems. I recommend the work for publication after the minor correction below is contemplated:
- replace throughout "first-principles calculations (FPC)" by "first-principles DFT calculations". Also, DFT is a much stronger keyword than "first-principles calculations". I recommend the authors change that accordingly.
Author Response
- replace throughout "first-principles calculations (FPC)" by "first-principles DFT calculations". Also, DFT is a much stronger keyword than "first-principles calculations". I recommend the authors change that accordingly.
→have been replaced by “DFT”. (See Abstract and keywords, Page 1.)
Reviewer 2 Report
This manuscript deals with the evaluation and thermodynamic modeling the Li-Se and Na-Se binary systems. It is well written and properly organized. It can be surely published after the following suggested revisions:
1. There are many typos throughout the text. Please, carefully revised the manuscript. This is especially true for section 3. Many equations are missing subscripts, superscripts, or are not correct.
2. Page 8. What does the acronym MQMPA stand for?
3. Figure 5 is reported twice.
4. Figures 6 and 12 should be better described. It is not clear what the curves at different pressure represent.
Author Response
- There are many typos throughout the text. Please, carefully revised the manuscript. This is especially true for section 3. Many equations are missing subscripts, superscripts, or are not correct.
→ The whole text has been checked and revised (see the revised maunscrpt).
- Page 8. What does the acronym MQMPA stand for?
→The acronym “MQMPA” stands for “Modified Quasi-chemical Model in the pair approximation”. All“MQM”in manuscript have been replaced by “MQMPA”.
- Figure 5 is reported twice.
→The duplicate Figure 5 has been deleted.
- Figures 6 and 12 should be better described. It is not clear what the curves at different pressure represent.
→Figures 6 and 12 have been described in more details. (See Page 15, line 396-402, and Page 19, lines 468-475.)
Page 15, line 396-402 → “In Figure 6, colored curves represent the isobars of Li-Se ideal mixed gas at different pressure. For example, the red curve represents the Li-Se ideal mixed gas isobar at the pressure of 10-3 atm. As can be seen from Figure 6, the evaporation temperature of liquid phase decreases with decreasing pressure. It means that the evaporation of liquid phase can be significant influenced by the pressure. Moreover, the sublimation of intermediate compound can be expected with decreasing of pressure.”
Page 19, lines 468-475→ “In Figure 12, colored curves represent the isobars of Na-Se ideal mixed gas at different pressure. For example, the red curve represents the Na-Se ideal mixed gas isobar at the pressure of 10-3 atm. It can be seen that the evaporation temperature of the liquid phase decreases with the decreasing external pressure. This is similar to the Li-Se binary system in Figure 6. It also means that as the external pressure decreases, the evaporation of the liquid phase can be significant, and even the sublimation of intermediate compounds can be expected. This high vapor pressure of the Na-Se system can easily induce difficulty in the phase diagram measurement at high temperatures.”
Reviewer 3 Report
The review of the article metals-1815899 “Critical evaluation and thermodynamic modeling of the Li-Se and Na-Se binary systems using combined CALPHAD and first-principles calculations method”
This paper presents a complete literature review, critical evaluation, and thermodynamic optimization of the Li-Se and Na-Se binary systems. As this is a review paper I am only assessing the overall impression. The article is generally well written and is nice to read, however I suggest some minor amendments and supplements:
- Abstract:, “… NaSe2 (?42?) were...”: lack of Pearson symbol intentional?
- Page 3, line 98, “…. using different vdW 98 method …“ : Please explain the acronym
- Page 5, Table 1. , “Structural parameters of phases ….” : tick / give experimental data, , see e.g. http://www.crystallography.net/cod/
- Page 4, line 126, “… kJ/mol-atoms …” : mol of atoms ?
- Page 8, Eq.1, “(?−?)????+(?−?)????=2(?−?)????, Δ???” : what the authors have in mind, equality of Δ????
- Page 8, line 228, “where?−?pair represents the …” : something wrong with this
- Page 18, line 460, 461, “…. tables… table …” : Tables… Table
Author Response
- Abstract:, “… NaSe2 (?42?) were...”: lack of Pearson symbol intentional?
→ NaSe2 (?42?) has been revised to NaSe2 (). (See Abstract, Page 1.)
- Page 3, line 98, “…. using different vdW method …“ : Please explain the acronym
→ The “vdW method” has been revised to “van der Waal (vdW) method”. (See Page 3, line 99.)
- Page 5, Table 1. , “Structural parameters of phases ….” : tick / give experimental data, , see e.g. http://www.crystallography.net/cod/
→ The Table 1 has been re-organized. All the experimental data were taken the references as listed in the table 1. (See Table 1, Pages 3 and 4.)
- Page 4, line 126, “… kJ/mol-atoms …” : mol of atoms ?
→ Yes, “kJ/mol-atoms” means “1 mol of atoms”.
- Page 8, Eq.1, “(?−?)??+(?−?)????=2(?−?)????, Δ???” : what the authors have in mind, equality of Δ????
→ It means that the Gibbs energy change for the formation of one mole of (A-B) pairs with the broken of A-A and B-B pairs according to Reaction (1) is ΔgAB/2. (See Page 8, line 230-232.)
- Page 8, line 228, “where?−?pair represents the …” : something wrong with this
→ “where?−?pair represents the …” has been revised to “where ?−? pair represents the …” (See Page 8, line 230.)
- Page 18, line 460, 461, “…. tables… table …” : Tables… Table
→ The“…. tables… table …” have been revised. (See Page 18, line 461-462.)
“All the optimized parameters of the stable phases are listed in Tables 3 and 4. The calculated invariant reactions and the experimental results from Sangster et al. [42] are all listed in Table 6.”
