Research Highlights

Researchers have demonstrated a process to prepare morphologically tailored carbon materials with good electrochemical capacity
Charge density slices in the ab-plane of beryl overlain on the beryl structure. A macroscopic green beryl crystal (emerald) is also shown.
Scientific Achievement Found that, when confined in the ~ 5 Å wide channels in a beryl crystal, the water molecule undergoes quantum tunneling between six symmetrically equivalent positions around the c-axis in the structure. Significance and Impact First evidence of a new quantum tunneling state of the water molecules. 
Schematic routine for multilevel modeling and refinement of neutron (and X-ray) total scattering data
Scientific Achievement A multilevel modeling and population-based refinement scheme (Figure 1) for neutron total scattering data was developed to capture the true nature of surface termination species present on Ti3C2Tx MXenes (T = surface species, including -OH, -O and -F). The experimentally-derived atomistic models (Figure 2) can replace the currently-used idealized models in predictions of a variety of physical, chemical and applied properties of Ti3C2-based MXenes.
This research was featured on the back cover of the journal on April 7, 2015, (volume 54, issue 15)
A hypercrosslinked polymer was synthesized by a Friedel-Crafts alkylation of a phenolic resin with a robust mesoporous framework to avoid framework shrinkage and maximize retention of organic functional groups.
This research was featured on the back cover of the journal for the September 1, 2015, issue (issue 36)
An effective approach to sulfate separation from aqueous solutions was developed based on crystallization of sulfate-water clusters with a simple ligand self-assembled in situ from water-soluble subcomponents. 
Multimodal analysis of a 500 nm thick phase separated thin-film of  polystyrene/ poly-2-vinylpyridine on a silica substrate
The advancement of a hybrid atomic force microscopy/mass spectrometry imaging platform demonstrating, for the first time, co-registered topographical, band excitation nanomechanical, and mass spectral imaging of a surface using a single instrument is reported.  The mass spectrometry-based chemical imaging component of the system utilized nanothermal analysis probes for pyrolytic surface sampling followed by atmospheric pressure chemical ionization of the gas phase species produced with subsequent mass analysis.
Comparison of the VDOS for water and OH groups extracted from INS measurements at incident energies of 250 and 600 meV (circles) with the VDOS extracted from AIMD simulations of the (110) surface of SnO2 (cassiterite).  BH = wagging mode of bridging hydro
Scientific Achievement Inelastic neutron scattering (INS) studies of water sorbed on tin oxide (SnO2, cassiterite) nanoparticle surfaces at low humidity and ab initio molecular dynamics (AIMD) simulations were independently analyzed to extract the vibrational density of states (VDOS) of water and OH groups, showing the effects of water dissocation and very strong intra-surface H-bonds.
Multidimensional transient absorption microscopy data shows regions with either excitons (red) or free charge carriers (blue), but the majority of the image contains a mixture. Isolating the signatures of these distinct photoexcitations enables quantitati
Spatial localization of distinct photoexcited species were identified in light harvesting perovskite based materials using ultrafast transient absorption microscopy (TAM). 
Helium implantation allows for continuous control of optical band gaps in semiconducting films through the resultant strain — an impossibility
Helium implantation allows for continuous control of optical band gaps in semiconducting films through the resultant strain — an impossibility
Thallium-doping (5%) of BaFe2As2 crystal causes a surprising rise of the antiferromagnetic transition temperature (TN), related to
Compared to pure nickel, tuning chemical composition in binary alloys has altered migration barriers of defects, and significantly affected 
Compositional complexity is found to strongly affect electrical, thermal, and magnetic properties of nickel-containing face-centered
Giant elastic tunabilty—the Young’s modulus changes reversibly over 30% under applied electric fields—was discovered in BiFeO3 epitaxial thin films
Researchers demonstrated that straining the crystal lattice of strontium cobaltite reduces oxygen content even under highly oxidizing conditions,
The detection of local phase transitions remains challenging, and to date most techniques can detect properties that change at macroscopic
Contradicting theoretical expectations, researchers discovered that increased molecular weight of a polymer significantly reduces
Multiferroic materials are important because their electrical and magnetic properties are coupled.  Because BiFeO3 magnetically
Researchers discovered that isolated platinum atoms in copper surfaces efficiently catalyze the selective hydrogenation of 1,3 butadiene, a reaction important for many industrial applications.1 A new generation of catalysts with one Pt atom for approximately every 100 Cu atoms can aid chemical reactions needed for efficiency of fuel cells, catalytic converters and industrial chemicals.
We discovered dislocations in the electrical double layer (EDL) in a room-temperature ionic liquid (RTIL) by direct 3D atomic force microscopy (AFM) imaging with molecular resolution. This unexpected discovery sheds new light on complex dynamics of solid-liquid interfaces and provides insight into their electrochemical behavior.
Scientific Achievement The effects of porous media on precipitation reactions are shown to be important, but poorly understood. Significance and Impact Geochemical reactions within rocks and soils occur in pores.  Yet, there is not agreement on how the pores affect the reactions, which limits the ability ro predict reactions in the subsurface. Research Details
To test a key instrument of a spacecraft that will fly closer to the sun than any before, engineers at Oak Ridge National Laboratory and the University of California–Berkeley used ORNL’s powerful plasma-arc lamp as a solar heat flux simulator. They tested the Fields instrument, which will make direct measurements of electric and magnetic fields, radio emissions and shock waves that course through the Sun’s atmospheric plasma.
While palladium, a common catalyst, oxidizes easily, it has now been shown that palladium films grown on ruthenium are surprisingly inert to
Recent developments in piezoresponse force microscopy (PFM) and spectroscopy revealed the presence of electromechanical
For the first time, researchers have synthesized lateral semiconductor heterojunctions in lithographically patterned arrays within a two-dimensional
Theoretical calculations, based on newly obtained experimental geometries in strained BiFeO3 thin films, predict an almost barrierless
A novel simulation of metallic glasses demonstrates that atomic relaxation modes during deformation depend on the density of local minima in the systems’ underlying potential energy landscape (PEL). The relaxation is mostly localized in a slowly cooled glass, but shows an extra delocalized feature (through a cascade process) in a rapidly quenched glass. This study suggests an avenue to improve ductility of metallic glasses—a long-standing challenge—through the control of the PEL and cooling histories.
A multimodal imaging platform was developed that, for the first time, provides co-registered topographic, nanomechanical, and chemical imaging information (via mass spectrometry) of a surface with submicron pixel size.
Functional Programming Computational Cores Embedded Into Traditional High Performance Computing Language Programs
We demonstrated feasibility of embedding functional programming (FP) computational cores written in Scala into programs written in three traditional languages used to implement high performance computing (HPC) applications: Fortran, C, and C++. Measured the performance and overhead of pilot hybrid FP programs.
Helium ions were used to control the length of a single axis in a crystal lattice, allowing for delicate manipulations of complex behavior. This accomplishment unlocks the door to engineering next-generation complex materials. Crystal lattice structure is of central importance to understanding and controlling complex materials that offer untapped potential functionality, such as high-temperature superconductivity, multiferroicity, and colossal magnetoresistivity. However, current methods of controlling lattice structure are limited.
The electron beam of a scanning transmission electron microscope was applied to generate Se vacancies in a semiconducting monolayer of MoSe2, provide energy to drive the formation and growth of inversion domains and metallic 60¡ grain boundaries, and track the dynamics. These results demonstrate it is possible to construct and characterize functional defects in monolayer materials via controllable electron-beam-guided vacancy engineering.
This atomically resolved study revealed a strong link between oxygen pressure and both surface-structure formation and growth dynamics in manganite thin films. The work provides key insights into controlling atomic-level behavior necessary for growing functional materials, such as manganese oxides  for electronic and solid-oxide fuel cell applications.
The growth and proliferation of lithium dendrites during cell recharge seriously hinder development and application of rechargeable Li-metal batteries. Researchers developed a promising strategy for fabrication of quasi−solid electrolytes with superior lithium ionic conductivities, by using a hollow silica (HS) nanosphere-film architecture that blocks dendrites. 
The US Department of Energy’s Oak Ridge National Laboratory (ORNL) is home to state-of-the-art microscopes at ORNL’s Center for Nanophase Materials Sciences (CNMS). While the center’s microscopes are capable of imaging materials at incredibly small scales—down to individual atoms and even minute deviations in atomic positions determining physics of these materials—these microscopes are also capable of imaging structures extremely quickly.
We live in an imperfect world—and that applies to the materials that make up our fuel cells, magnets, solar cells, batteries, and other energy technologies. Materials contain impurities and defects that influence strength and other properties.
High-resolution microscopy revealed an unexpected room-temperature crystal structure of the ‘122’ Ba(Fe1-xCox)2As2 superconductors, with domains similar to those in ferroelectrics but with nanometer size. This finding provides direct evidence that crystal structure and magnetism are coupled in these materials and that both are important for superconductivity.
Researchers devised a model that can predict which combinations of 5 or more elements will form new “high-entropy alloys.” This work, which utilizes values obtained from data mining of high-throughput calculations of binary compounds, requires no experimental or empirically derived input and advances capabilities for “materials by design.” 
Two phases of Mo-V-O–based oxides, M1 and M2, are promising catalysts for direct conversion of propane to acrylonitrile and are believed to act synergistically. Researchers engineered the mesoscale structure of M1- and M2-phase oxides to amplify these effects, greatly improving selectivity for propane ammoxidation. This work may result in developing cheaper chemical industrial processes using propane as the feedstock instead of propylene.
Researchers have demonstrated a technique for obtaining atomic-resolution information from spectrum images of thick specimens of MnFePSi compounds, which are promising for ecofriendly refrigeration. This technique allows the quantitative examination of specimens for which atomic-resolution spectroscopic analysis was previously impossible.
Graphene is a single-atom thin 2-dimensional array of carbon atoms that represents a barrier that is impenetrable even to protons unless graphene membrane has macroscopic holes.
The critical overlap concentration of polymer solutions, denoted c*, is one of the most important characteristic values of a polymer solution. This geometrically defined parameter is used to identify concentration regimes with different conformational characteristics. Because previous experiments showed that the average size of polymers remains constant below c*, it was generally accepted that within this dilute regime, the conformation of a single polymer remains invariant.
Ab initio molecular dynamics calculations reveal that electronic excitations induce a structural instability that transforms Y2Ti2O7, Gd2Ti2O7 and Sm2Ti2O7 with the pyrochlore crystal structure to an amorphous state.
Contact resonance imaging and voltage spectroscopy based on photothermal excitation were developed to explore local bias-induced phenomena. These techniques can access nanoscale elastic properties in real time during polarization switching in ferroelectric nonvolatile memories, and during ion intercalation in batteries and supercapacitors.
An invited review on latest advances in ion beam modification of materials provides conclusive evidence that energy loss by energetic ions to electrons (ionization) can lead to either self-healing of radiation damage created by atomic collisions or contribute to radiation damage. Hybrid computational methods that model the effects of energy transfer from electrons to atomic nuclei are experimentally validated.
Coordination of iodine atoms within the Li3PS4 (LPS) electrolyte results in a new ceramic electrolyte with the formulation Li7P2S8I, a coordinated material between LPS and LiI. This new formulation takes advantage of the chemical stability of LiI to render an electrolyte with excellent compatability with Li anode. Additionally, the iodine coordination within the crystal structure aids in circumventing oxidative instabilities at higher electrochemical potentials.