Superhigh moduli and tension-induced phase transition of monolayer gamma-boron at finite temperatures

Scientific Reports

Volumn 6, Issue , 2016, Pages

  Zhao, Junhua ^a   Yang, Zhaoyao ^a   Wei, Ning ^b   Kou, Liangzhi ^c  

^a JIANGNAN UNIVERSITY   (China)

^b NORTHWEST A F UNIVERSITY   (China)

^c QUEENSLAND UNIVERSITY OF TECHNOLOGY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

DENSITY FUNCTIONAL THEORY; MOLECULAR DYNAMICS; PHASE TRANSITION; TENSION;

EID: 84982174887     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep23233     Document Type: Article

References (32)

1. Geim A. K., & Novoselov K. S. The rise of graphene. Nat. Mater. 6, 183-191 (2007)
2. Lee C., et al. Anomalous lattice vibrations of single-and few-layer MoS2. ACS Nano 4, 2695-2700 (2010)
3. Li L., et al. Black phosphorus field-effect transistors. Nat. Nanotech. 9, 372-377 (2014)
4. Novoselov K. S., et al. Electric field effect in atomically thin carbon films. Science 306, 666-669 (2004)
5. Zhang Y., Tan Y. W., Stormer H. L., & P. Kim Experimental observation of the quantum Hall effect, and Berry's phase in graphene. Nature 438, 201-204 (2005)
6. Stankovich S., et al. Graphene-based composite materials. Nature 442, 282-286 (2006)
7. Das S., Robinson J. A., Dubey M., Terrones H., & Terrones M. Beyond Graphene: Progress in Novel Two-Dimensional Materials, and van der Waals Solids. Annu. Rev. Mater. Res. 45, 1-27 (2015)
8. Lv R., et al. Transition metal dichalcogenides, and beyond: synthesis, properties, and applications of single-and few-layer nanosheets. Accounts Chem. Res. 48, 56-64 (2015)
9. Rao C. N. R., Matte H. S. S. R., & Maitra U. Graphene analogues of inorganiclayered materials. Angew. Chem. Int. Edit. 52, 13162-13185 (2013)
10. Mak K. F., Lee C., Hone J., Shan J., & Heinz T. F. Atomically thin MoS2: a new direct-gap semiconductor. Phys. Rev. Lett. 105, 136805 (2010)
11. Radisavljevic B., Radenovic A., Brivio J., Giacometti V., & Kis A. Single-layer MoS2 transistors. Nat. Nanotechnol. 6, 147-150 (2011)
12. Zhao J., Kou L., Jiang J. W., & Rabczuk T. Tension-induced phase transition of single-layer molybdenum disulphide (MoS2) at low temperatures. Nanotechnology 25, 295701 (2014)
13. Qiao J., Kong X., Hu Z. X., Yang F., & Ji W. High-mobility transport anisotropy, and linear dichroism in few-layer black phosphorus. Nat. Commun. 5, 4475 (2014)
14. Liu H., et al. Phosphorene: An unexplored 2D semiconductor with a high hole mobility. ACS Nano 8, 4033-4041 (2014)
15. Rodin A. S., Carvalho A., & Castro Neto A. H. Strain-induced gap modification in black phosphorus. Phys. Rev. Lett. 112, 176801 (2014)
16. Jiang J. W., & Park H. S. Negative Poisson's ratio in single-layer black phosphorus. Nat. Comm. 5, 4727 (2014)
17. Yang Z., Zhao J., & Wei N. Temperature-dependent mechanical properties of monolayer black phosphorus by molecular dynamics simulations. Appl. Phys. Lett. 107, 023107 (2015)
18. Albert B., & Hillebrecht H. Elementary Challenge for Experimenters, and Theoreticians. Angew. Chem. Int. Edit. 48, 8640-8668 (2009)
19. Oganov A. R., et al. Ionic high-pressure form of elemental boron. Nature 457, 863-867 (2009)
20. Evans M. H., Joannopoulos J. D., & Pantelides S. T. Electronic, and mechanical properties of planar, and tubular boron structures. Phys. Rev. B 72, 045434 (2005)
21. Zarechnaya E. Y., et al. Superhard semiconducting optically transparent high pressure phase of boron. Phys. Rev. Lett. 102, 185501 (2009)
22. Solozhenko V. L., et al. On the hardness of a new boron phase, orthorhombic γ -B28. J. Superhard Mater. 30, 428 (2008)
23. Zhou W., Sun H., & Chen C. Soft bond-deformation paths in superhard gamma-boron. Phys. Rev. Lett. 105, 215503 (2010)
24. Tai G., et al. Synthesis of Atomically Thin Boron Films on Copper Foils. Angew. Chem. Int. Edit. 54, 15473-15477 (2015)
25. Weismiller M. R., van Duin A. C. T., Lee J., & Yetter R. A. ReaxFF reactive force field development, and applications for molecular dynamics simulations of ammonia borane dehydrogenation, and combustion. J. Phys. Chem. A 114, 5485-5492 (2010)
26. Kamat A. M., van Duin A. C. T., & Yakovlev A. Molecular Dynamics Simulations of Laser-Induced Incandescence of Soot Using an Extended ReaxFF Reactive Force Field. J. Phys. Chem. A 114, 12561-1257 (2010)
27. Castro-Marcano F., Kamat A. M., Russo M. F., van Duin A. C. T., & Mathews J. P. Comparison of thermal, and catalytic cracking of hydrocarbon fuel from ReaxFF reactive molecular dynamics simulations. Combust. Flame 159, 23273-1285 (2012)
28. Plimpton S. Fast parallel algorithms for short-range molecular dynamics. J. Comput. Phys. 117, 1-19 (1995)
29. Momeni K., Odegard G. M., & Yassar R. S. Finite size effect on the piezoelectric properties of ZnO nanobelts: A molecular dynamics approach. Acta Mater. 60, 5117-5124 (2012)
30. Lian J., Wang J. L., Kim Y. Y., & Greer J. Sample boundary effect in nanoindentation of nano, and microscale surface structures. J. Mech. Phys. Solids 57, 812-827 (2009)
31. Wong Y. W., & Pellegrino S. Wrinkled membranes Part I. Experiments. J. Mech. Mater. Struct. 1, 3-24 (2006)
32. Paupitz R., Junkermeier C. E., van Duin A. C. T., & Branicio P. Fullerenes generated from porous structures. Phys. Chem. Chem. Phys. 16, 25515-25522 (2014).