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Phase stability of the nanolaminates V2Ga2C and (Mo1–xVx)2Ga2C from first-principles calculations† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6cp00802j Click here for additional data file. Click here for additional data file.
| Content Provider | Semantic Scholar |
|---|---|
| Author | Thore, Andreas Dahlqvist, Martin Alling, Björn Rosen, Jacob B. |
| Copyright Year | 2016 |
| Abstract | We here use first-principles calculations to investigate the phase stability of the hypothetical laminated material V2Ga2C and the related alloy (Mo1-xVx)2Ga2C, the latter for a potential parent material for synthesis of (Mo1-xVx)2C, a new two-dimensional material in the family of so called MXenes. We predict that V2Ga2C is thermodynamically stable with respect to all identified competing phases in the ternary V-Ga-C phase diagram. We further calculate the stability of ordered and disordered configurations of Mo and V in (Mo1-xVx)2Ga2C and predict that ordered (Mo1-xVx)2Ga2C for x≤ 0.25 is stable, with an order-disorder transition temperature of ∼1000 K. Furthermore, (Mo1-xVx)2Ga2C for x = 0.5 and x≥ 0.75 is suggested to be stable, but only for disordered Mo-V configurations, and only at elevated temperatures. We have also investigated the electronic and elastic properties of V2Ga2C; the calculated bulk, shear, and Young's modulus are 141, 94, and 230 GPa, respectively. |
| Starting Page | 12682 |
| Ending Page | 12688 |
| Page Count | 7 |
| File Format | PDF HTM / HTML |
| DOI | 10.1039/c6cp00802j |
| Alternate Webpage(s) | http://www.rsc.org/suppdata/c6/cp/c6cp00802j/c6cp00802j2.pdf |
| PubMed reference number | 27094754 |
| Alternate Webpage(s) | https://doi.org/10.1039/c6cp00802j |
| Journal | Medline |
| Volume Number | 18 |
| Journal | Physical chemistry chemical physics : PCCP |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
