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Dr. Davila's Research Group - Computational Materials Science - Major Research Areas (Updated March 2018)

PI Davila established three major research areas focusing on the effects of structural transformations and size of 

materials on properties and performance dynamics at various scales. The overall goal is better integration of

computational and experimental approaches to derive improved representation of material structures that control 

resultant properties. 

 

I. Structural transformation and mechanical behavior of materials at the nanoscale

Accomplishments:  Several successful molecular dynamics (MD) studies on mechanics of nanowires and nanohelices under varied loading conditions.  A recent MD study on the mechanical properties of nanocrystalline aluminum has recently been conducted. A new atomistic study on the mechanical properties of single-crystal MgAl2O4 spinel nanowires is being considered for publication. These efforts led to the following peer-reviewed publications:

 

1. W. Xu and L.P. Davila. Effect of crystal orientation and diameter on the mechanical properties of single-crystal MgAl2O4 spinel nanowires. (In review, 2018).

2. W. Xu and L.P. Davila. Tensile nanomechanics and Hall-Petch effect in nanocrystalline aluminum. Materials Science and Engineering A, 710: 413-418 (Published online October 7, 2017). 

3. W. Xu and L.P. Davila. Size dependence of elastic mechanical properties of nanoscrystalline aluminum. Materials Science and Engineering A, 692: 90-94 (2017). DOI:10.1016/j.msea.2017.03.065 (Published online March 19, 2017). 

4. C. Tang and L.P. Davila. Strain-induced structural modifications and size-effects in silica nanowires. Journal of Applied Physics, 118: 0943021-09430217 (2015). Accepted with minor revisions. DOI: 10.1063/1.4929875 (Published online Sept. 3, 2015).

5. C. Tang and L.P. Davila. Anomalous surface states modify the size-dependent mechanical properties and fracture of silica nanowires. Nanotechnology, 25: 435702-435709 (2014). DOI: 10.1088/0957-4484/25/43/435702 (Published Oct. 9, 2015).

6. K.A. Meagher, B.N. Doblack, M. Ramirez and L.P. Davila. Scalable nanohelices for predictive studies and enhanced 3D visualization. Journal of Visualized Experiments (Invited), 93: 1-11, e51372 (2014). DOI: 10.3791/51372. (Published Nov. 12, 2014).

7. L.P. Davila, V.J. Leppert and E.M. Bringa. The mechanical behavior and nanostructure of silica nanowires via simulations. Scripta Materialia, 60: 843-846 (2009). DOI: 10.1016/j.scriptamat.2008.12.057. (Published online Jan. 14, 2009).

 

Research dissemination and outcomes:  peer-reviewed publications, numerous conference and seminar presentations, thesis, software codes, posters, tutorials and videos. Additional manuscripts are being completed on this research area.

 

II. Computational mechanics and visualization of materials at the macroscale 

Accomplishments:  Successful studies focused on the effects of random structures and processes on macroscopic properties. These efforts resulted in the following peer-reviewed publications:

 

1. B.N. Doblack, T. Allis and L.P. Davila. Novel 3D/VR interactive environment for MD simulations, visualization and analysis. Journal of Visualized Experiments (Invited), 94: 1-10, e51384 (2014). DOI: 10.3791/51384. (Published Dec. 18, 2014).

2. C. Flores, T. Matlock and L.P. Davila. Enhancing materials research through innovative 3D environments and interactive manuals for data visualization and analysis. MRS Proceedings, 1472, mrss12-1472-zz01-03 (2012). DOI: 10.1557/opl.2012.1257. (Published June 15, 2012).

3. B.N. Doblack, C. Flores, T. Matlock and L.P. Davila. The emergence of immersive low-cost 3D virtual reality environments for interactive learning in materials science and engineering. MRS Proceedings, 1320, mrsf10-1320-xx04-01 (2011). DOI: 10.1557/opl.2011.636. (Published March 25, 2011).

4. J.F. Shackelford and L.P. Davila. Probability distribution functions as descriptors for long range randomness in non-crystalline solids. Journal of Non-Crystalline Solids, 356: 2444-2447 (2010). DOI: 10.1016/jnoncrysol.2010.07.063. (Published online Aug. 31, 2010). 

 

Research dissemination and outcomes:  peer-reviewed publications, numerous conference and seminar presentations, thesis, software codes, posters, tutorials, ebooks and videos. 

 

III. Mechanics of cellular (foams, hybrid, bio-inspired) materials at various length scales: "materials by design"

Accomplishments:  Additional successful studies on the mechanical response of foams and diatoms with the goal of understanding the role of structure at the nano- and macro-scales on key linear and non-linear mechanical behavior. Most significantly, these projects combined experiments and finite element method (FEM) simulation. A study on the deformation modes and structural response of centric diatoms has recently been conducted. A new study on the role of hierarchical design and morphology in the mechanical response of diatom-inspired structures via simulations and 3D printing has been published. These efforts resulted in the following peer-reviewed publications:

 

1. A. Gutierrez, M.G. Guney, G.K. Fedder and L.P. Davila. The role of hierarchical design and morphology in the mechanical response of diatom-inspired structures via simulation. Biomaterials Science, 6: 146-153 (Published online November 17, 2017).

2. A. Gutierrez, R. Gordon and L.P. Davila. Deformation modes and structural response of diatom frustules. Journal of Materials Science and Engineering with Advanced Technology, 15(2): 105-134 (Published May 13, 2017).

3. M. Diaz Moreno, K. Ma, J. Schoenung and L.P. Davila. An integrated approach for probing the structure and mechanical properties of diatoms: Toward engineered nanotemplates. Acta Biomaterialia, 25: 313-324 (2015). DOI: 10.1016/j.actbio.2015.07.028 (Published online July 8, 2015).

4. M. Larner, J. Acker and L.P. Davila. The random porous structure and mechanical response of lightweight aluminum foams. MRS Proceedings, 1662, mrsf13-1662-vv03-09 (2014). DOI: 10.1557/opl.2014.264. (Published February 15, 2014).

5. M. Larner and L.P. Davila. The mechanical properties of porous aluminum using finite element method simulations and compression experiments. MRS Proceedings, 1580, mrss13-1580-bbb09-05 (2013). DOI: 10.1557/opl.2013.663. (Published June 15, 2013).

 

Research dissemination and outcomes:  peer-reviewed publications, dissertation, numerous conference and seminar presentations, posters, tutorials, and videos.  Additional manuscripts are also being completed on this research area.

 

Advanced studies on cellular hierarchical materials and "materials by design" have recently launched which require interdisciplinary collaboration and a rich set of tools (e.g. multi scale modeling and simulation, sub micron 3D prototyping and in situ experiments). Lab members with both experimental and computational skills will be required.