The Materials Genome Initiative (MGI) calls for the acceleration of the materials development cycle through the integration of experiments and simulations within a data-aware/enabling framework. To realize this vision, MGI recognizes the need for the creation of a new kind of workforce capable of creating and/or deploying advanced informatics tools and methods into the materials discovery/development cycle. An interdisciplinary team at Texas A&M seeks to address this challenge by creating an interdisciplinary program that goes beyond MGI in that it incorporates the discipline of engineering systems design as an essential component of the new accelerated materials development paradigm. The Data-Enabled Discovery and Development of Energy Materials (D3EM) program seeks to create an interdisciplinary graduate program at the intersection of materials science, informatics, and design. In this paper, we describe the rationale for the creation of such a program, present the pedagogical model that forms the basis of the program, and describe some of the major elements of the program.

Graphynes and graphdiynes are carbon 2D allotrope structures presenting both sp2 and sp hybridized atoms. These materials have been theoretically predicted but due to intrinsic difficulties in their synthesis, only recently some of these structures have been experimentally realized. Graphyne nanoscrolls are structures obtained by rolling up graphyne sheets into papyrus-like structures. In this work, we have investigated, through fully atomistic reactive molecular dynamics simulations, the dynamics of nanoscroll formation for a series of graphyne (α, β, and δ types) structures. We have also investigated their thermal stability for a temperature range of 200-1000K. Our results show that stable nanoscrolls can be formed for all structures considered here. Their stability depends on a critical value of the ratio between length and height of the graphyne sheets. Our findings also show that these structures are structurally less stable then graphene-based nanoscrolls. This can be explained by the graphyne higher structural porosity which results in a decreased pi-pi stacking interactions.

The aim of this work was to evaluate the corrosion resistance of Ti15Mo alloys prepared with different milling times (0, 3, 5 and 8 hours) and exposed to Hanks solution. The alloys of Ti-15Mo were prepared by mechanical milling under an Ar atmosphere. SPEX 8000M was connected to a hardened steel container with 13 mm (Ø) balls as milling media, using alternate cycles of 30 minutes milling and 30 min resting. Milling time longer than 8 hours using Ti alloys were avoided to prevent oxidation. The electrochemical noise time series of current (I) and voltage (V) were used to calculate the Rn corrosion index = voltage SD / current SD; SD = standard deviation. Rn was calculated from the original data and also from data after drift removal with two fitting procedures: cubic polynomial (degree 3) and moving average. A significant inverse association (p < 0.05, Spearman’s correlation analysis) between milling time and Rn was found in time series fitted by a polynomial, which indicates higher corrosion resistance among samples prepared with longer milling times. The recurrence plot analysis showed that the fitting method also influenced the dynamical behaviour of these time series.

InAlN films and InAlN/GaN high electron mobility transistor (HEMT) structures were demonstrated on 150mm <111> Si using Veeco’s Propel single wafer metal-organic chemical vapor deposition (MOCVD) system. Smooth surfaces with root mean square (rms) roughness of 0.68 nm were observed in a 5x5 μm2 atomic force microscope (AFM) scan. X-ray diffraction (XRD) analysis shows well-defined layer peaks and fringes, indicating good structural quality and abrupt layer interfaces. Thickness uniformity of InAlN is 0.87%, 1σ, for a 7-point XRD measurement across the 150 mm wafer. Secondary ion mass spectrometry (SIMS) analysis confirms the uniform indium depth profile and the presence of abrupt layer interfaces. Negligible Ga (< 100 ppm, atomic) incorporation was detected in the InAlN bulk film. Film sheet resistance of 230Ω/sq, charge of 2.1×1013/cm2, and mobility of 1270 cm2/V.s were measured on a prototypical InAlN/GaN HEMT structure comprising a 10 nm-thick, 17% indium, InAlN barrier.

The aim of this research was to establish a reliable chemical synthesis route to produce plasmonic gold micro-bars. Gold micro-bars have been synthesized through chemical reduction in the presence of surfactants: polyvinylpyrrolidone (PVP) and sodium dodecylsulfonate (SDS), and in the presence of a metal cation. Synthesis was executed by varying the concentration of PVP and SDS, and introducing copper ions, and performing seeded growth. Resulting plasmonic gold micro-bars were viewed under dark field microscopy and scanning electron microscopy (SEM) to visualize the nanoparticle product mixture. Energy Dispersive Spectroscopy (EDS) was used to determine composition of the micro-bars. The results indicate that the copper additive method yields the longest micro-bars.

We have performed classical molecular dynamics simulations of swift heavy ion damage, typical of fission fragments, in nuclear fuel (UO2) for energy deposition per unit length of 3.9 keV/nm. We did not observe amorphization. The damage mainly consisted of isolated point defects. Only about 1% of the displacements occur on the uranium sublattice. Oxygen Frenkel pairs are an order of magnitude more numerous than uranium Frenkel pairs in the primary damage state. In contrast, previous results show that the ratio of Frenkel pairs on the two sublattices is close to the stoichiometric ratio in ceria. These differences in the primary damage state may lead to differences in radiation response of UO2 and CeO2.

Glasses and glass-ceramics of the system Diopside [D, CaMgSi2O6] - Fluorapatite [FAp, Ca5(PO4)3F] were synthesized and characterized. The studied theoretical phase compositions were (wt%): 1) 70% D-30% FAp, 2) 60% D-40% FAp and 3) 80% D-20% FAp. The glass-ceramics were synthesized by isothermal treatment of the corresponding parent glasses at either 800, 900 or 1000 °C, with holding times of either 30 min, 2 h or 5 h at high temperature. The in vitro bioactivities of all materials were tested in Kokubo’s Simulated Body Fluid (SBF), for 21 days at pH = 7.4 and 37 °C. All materials were characterized by X-Ray Diffraction (XRD) and Scanning Electron Microscopy (SEM/EDS). In all cases, the in vitro bioactivity increased with decreasing crystallization degree in the materials, which was likely due to an inhibitory effect of the structural changes occurring during thermal treatment of the glasses. This was more accentuated for long thermal treatments. After 21 days of soaking in the SBF, an apatite-like surface layer, with a Ca/P molar ratio close to 1.67, was formed in the case of the parent glass of composition 2. This was attributed to an enhancing effect of so-called “phase separation” phenomenon that took place during the synthesis of that particular glass. Lastly, the MgO content of the glasses made no clear difference on their in vitro bioactivity.

Stabilization of surface supported fluid lipid multilayers for underwater characterization is an essential step in making them useful for scalable cell culture applications such as high throughput screening. To this end, we used tetraethyl orthosilicate (TEOS), recently shown to stabilize fluid lipid films while maintaining their fluidity and functionality under water, to stabilize lipid multilayer micropatterns of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC). The treated multilayers were immersed under water and successfully imaged by atomic force microscopy (AFM), a difficult feat to perform on fluid lipid multilayers without TEOS treatment. The treated lipid multilayer showed an average swelling of approximately 18% in water but remained stable during the imaging process. The TEOS-treated lipid multilayers also proved compatible with cell culture as HeLa, MDCK, and HEK cell types all adhered and grew in high numbers over the multilayers. The results obtained here open the door to the use of fluid lipid multilayers in biotechnology applications such as microarray based high throughput cell assays.

Next-generation electronic devices are expected to demonstrate greater utility, efficiency and durability. Meanwhile, plastics such as polyethylene terephthalate (PET), polyethylene naphthalate (PEN) and variety of poly(para-xylylene) polymers enable transformational advantages to device shape, flexibility, weight, transparency and recyclability. Exhibiting a combination of outstanding mechanical, electrical, optical, and chemical properties of graphene with the plastic substrates could propose ideal material for the future flexible electronics. Chemical vapor deposition (CVD) allows cost-effective fabrication of a high-quality large-area graphene films, however, the critical issue is clean and noninvasive transfer of the films onto a desired substrate. The water-based delamination of CVD grown graphene on Cu can be considered as a “green” transfer process utilizing only hot deionized water. We investigated a method requiring only two essential steps: coating of 6-inch monolayer CVD graphene with transparent and flexible polymer, and Cu delamination in hot water. Proposed method is inexpensive, reproducible, environmentally friendly, waste-free and suitable for large-scale, high quality graphene. The transfer process demonstrated films with enhanced charge carrier mobility, high uniformity, free of mechanical defects, and sheet resistance as low as ∼50 Ω/sq with 96.5 % transparency at 550 nm wavelength.

Novel metrology tool for in-situ characterization of surfaces semiconductor solar cells (both silicon and compound), and Light Emitting Device diffusers is presented. The tool measures the total integrated scattering when measuring forward, or back-reflection at very large angles of incidence. The tool is insensitive to vibrations and stray light. We discuss polarization resolved data and characterize our technique using NIST traceable standards. We discuss it’s applications to semiconductor manufacturing.

Polymeric thin film based electronic and optoelectronic materials and devices are attractive for potential space and certain radiation related applications due to their inherent features such as being light weight, flexible, biocompatible and environmental friendly, etc. Proton radiation is a major form of ionizing radiation in space, yet very few literature and data are available on proton radiation effects on conjugated polymer systems. In this study, UV-Vis absorption spectra of several conjugated polymers and/or their composite thin films were measured and compared right before and after a 200 MeV proton beam irradiation at different dosages, and the results revealed that proton radiation has very little or negligible impact up to 800 Rads on the optoelectronic properties of several polymers and their composite thin films.

Pristine graphene has low thermoelectric performance due to its ultra-high thermal conductivity and a low Seebeck coefficient, the latter of which results from the zero-band gap of graphene. To improve the thermoelectric performance of graphene-based materials, various methods have been proposed to open a band gap in graphene. Graphene antidot lattices is one of the most effective methods to reach this goal by patterning periodic nano- or sub-1-nm pores (antidots) across graphene. In high-porosity graphene antidot lattices, charge carriers mainly flow through the narrow necks between pores, forming a comparable case as graphene nanoribbons. This will open a geometry-dependent band gap and dramatically increase the Seebeck coefficient. The antidots also strongly scatter phonons, leading to a dramatically reduced lattice thermal conductivity to further enhance the thermoelectric performance. In computations, the thermoelectric figure of merit of a graphene antidot lattices was predicted to be around 1.0 at 300 K but experimental validation is still required. The electrical conductivity and Seebeck coefficient of graphene antidot lattices on various substrates including SiO2, SiC and hexagonal boron nitride were measured. The antidots were drilled with a focused ion beam or reactive ion etching.