The CMS group at GWU works on a number of fields that mainly fall under the heading of materials theory. Our goals are: 1) explain experimental data, 2) elucidate fundamental mechanisms, and 3) predict materials behaviors. To achieve these goals, we employ a variety of computational methods, with a combination of, ab initio, molecular dynamics, Monte Carlo, machine learning and continuum simulations. Our current research has focused on the following areas:
Understanding thermodynamics and kinetics of crystal nucleation
Capturing nucleation event remains one of the major challenges in both experiment and simulation. Even the “simple” scenario of homogeneous nucleation remains poorly understood; let alone the more complex and relevant heterogeneous nucleation. We are developing a large-scale computational suite to integrate advanced methods for modeling crystal nucleation under realistic conditions.
Recent representative publications:
- Boxiao Cao, Enshi Xu, and Tianshu Li, "Anomalous Stability of Two-Dimensional Ice Confined in Hydrophobic Nanopore", ACS Nano 13, 4712 (2019)
- Yuanfei Bi, Enshi Xu, Timothy A. Strobel, and Tianshu Li, "Formation of inclusion type silicon phases induced by inert gases", Communications Chemistry 1, 15 (2018)
- Yuanfei Bi, Boxiao Cao, and Tianshu Li, "Enhanced heterogeneous ice nucleation by special surface geometry", Nature Communications, 8, 15372 (2017)
- Yuanfei Bi, Anna Porras, and Tianshu Li, "Free energy landscape and molecular pathways of gas hydrate nucleation", Journal of Chemical Physics 145, 211909 (2016)
- Yuanfei Bi, Raffaela Cabriolu, and Tianshu Li, "Heterogeneous Ice Nucleation Controlled by the Coupling of Surface Crystallinity and Surface Hydrophilicity", Journal of Physical Chemistry C 120, 1507 (2016)
- Raffaela Cabriolu and Tianshu Li, "Ice nucleation on carbon surface supports the classical theory for heterogeneous nucleation", Physical Review E 91, 052402 (2005)
- Yuanfei Bi and Tianshu Li, "Probing methane hydrate nucleation through the forward flux sampling method", Journal of Physical Chemistry B 118, 13324 (2014)
Unraveling the complex structures and properties of novel materials
Unraveling the complex relations underlying the structures, properties, and synthesis of materials is the core mission of materials science. We have been working to rationalize and guide experiments to expedite the discovery and synthesis of a broad range materials including, exotic phase of materials, 2D materials, and group IV alloys.
Recent representative publications:
- Xiaochen Jin, Shunda Chen, and Tianshu Li, "Coexistence of two types of short-range order in Si-Ge-Sn medium-entropy alloys", Communications Materials 3, 66 (2022)
- Xiaochen Jin, Shunda Chen, and Tianshu Li, "Short-range order in SiSn alloy enriched by second-nearest-neighbor repulsion", Physical Review Materials 5, 104606 (2021)
- Boxiao Cao, Shunda Chen, Xiaochen Jin, and Tianshu Li, "Short-range order in GeSn alloy", ACS Applied Materials & Interface 12, 57245 (2020)
- Venkata S. Bhadram, Hanyu Liu, Enshi Xu, Tianshu Li, Vitali B. Prakapenka, Rostislav Hrubiak, Stephan Lany, and Timothy A. Strobel, "Semiconducting Cubic Titanium Nitride in the Th3P4 Structure", Physical Review Materials 2, 011602(R) (2018)
- Avinash P. Nayak, Zhen Yuan, Boxiao Cao, Jin Liu, Junjie Wu, Samuel T. Moran, Tianshu Li, Deji Akinwande, Chang-Qing Jin, and Jung-Fu Lin, "Pressure-Modulated Conductivity, Carrier Density, and Mobility of Multilayered Tungsten Disulfide", ACS Nano 9, 9117 (2015)
- Boxiao Cao and Tianshu Li, "Interlayer Electronic Coupling in Arbitrarily Stacked MoS2 Bilayers Controlled by Interlayer S-S Interaction", Journal of Physical Chemistry C 119, 1247 (2015)
- Tianshu Li, "Ideal strength and phonon instability in single-layer MoS2", Physical Review B 85, 235407 (2012)
We gratefully thank our sponsors:
and computational support:
