Research Highlights

Contact: John Z. Larese (UTK) jzl@utk.edu  


A representative selection of the concentration profiles,
C(z) at nominal bilayer coverage in the z-direction for
cyclopentane molecules on MgO. The subfigures
in B and C are the MD snapshots from molecular
trajectories at 270K and 40K respectively.

Understanding the adsorption and wetting properties of molecules on solid surfaces is central to many scientific and technological challenges. Fundamental studies of the interaction between

Contact: Flora Meilleur (NCSU/ORNL) meilleurf@ornl.gov


The copper active site of NcLPM09D. A: Neutron
scattering length density maps revealing the
conformation and protonation state of 
His157. B. Hydrogen bond network conencting
the 2nd shell residues H157 and Q166 to Tyr168.
C: Electron density maps of the NcLPM09D
resting state revealing pre-binding of molecular
dioxygen in a distal pocket. D: Electron density
maps of ascorbate treated NcLPD09D 
revealing the activation of the

Contact: Wei-Ren Chen (ORNL) chenw@ornl.gov


A direct mathematical connection between
the gyration tensor of an orienting deforming
object and its anisotropic scattering spectra
is recently developed by us.

Soft materials are indispensable building blocks in a wide variety of advanced materials. While it owes its name to its soft mechanical properties, the microscopic mechanisms controlling its flow and deformation have remained poorly understood to date. The imposed external deformation on a soft material drives its microstructure

Contact: Zi-Ling “Ben” Xue (UTK) xue@utk.edu


We have been using INS and QENS inside
magnetic fields to probe magnetic transitions
and molecular dynamics in SMMs.

Single-molecule magnets (SMMs) have been actively studied for their potential applications as a new generation of data storage materials. Chemical qubits are of intense interest for quantum computing. For SMMs, each molecule behaves as a magnet with a barrier for spin reversal. Heights of the barriers and spin-phonon couplings, leading to

Contact: Alan Tennant (ORNL) tennantda@ornl.gov


We have been developing new machine learning approaches to
simulate quantum materials and analyze experiments.

Quantum materials encompass a vast array of materials whose properties can only be explained by quantum rules. Contemporary research has developed from a nexus of topology, quantum field theory, quantum information science combined with advances in materials’ science. Quantum materials could have fundamental and far reaching impact on

Contact: Cristian Batista (UTK/ORNL) cbatist2@utk.edu 


Figure 1: Comparison between  obtained from a 1/N expansion
[Phys. Rev. B 91, 134423 (2015)] and the magnon dispersion
from series expansions for a triangular Heisenberg antiferromagnet
[Phys. Rev. B 74, 224420 (2006)].

Quantum magnets are a natural source of new quantum states of matter encompassing different types of spin liquids, crystals of topological solitons and magnetically ordered states with non-classical spin dynamics. Remarkably, this complexity emerges

Contact: Matthew R. Ryder (ORNL) rydermr@ornl.gov


Inelastic Neutron Scattering (INS) Spectra of ZIF-7

Highly porous materials such as metal-organic frameworks (MOFs), covalent organic frameworks (COFs), and hydrogen-bonded organic frameworks (HOFs) have recently been suggested to have promising applications, including electronic and dielectric properties. However, high levels of porosity often couple with low structural and mechanical stability.

The low-frequency lattice dynamics of porous framework materials

Contact: Yuri Efremenko (UTK/ORNL) yefremen@utk.edu, Jason Newby (ORNL) newbyrj@ornl.gov



Neutrinos are notoriously difficult to detect. Usually neutrino detectors are massive on a scale from tons to kilotons.  However, due to their ability to penetrate vast amount of material without being deflected, they can be used as probes of processes which are inaccessible by any other means. For example, it could be the dynamics inside stellar inferiors,

Contact: Takeshi Egami (UTK/ORNL) egami@utk.edu


Dynamic PDF, g(r, E) of superfluid 4He
(above, by INS at CNCS, SNS) and
the Van Hove function, G(r, t), of water
(below, by IXS at SPring-8).

The density of a liquid is comparable to that of a solid. As you now Ice is lighter than water; otherwise the Titanic would not have gone down. Liquid is a condensed matter in which motions of atoms are highly correlated. It is challenging to figure

Contact: Rui Feng, Peter K. Liaw (UTK) pliaw@utk.edu


Real-time insight into the LCF deformation mechanism of HEAs has been
provided by this work.

Fatigue failures in engineering structures can cause catastrophic accidents without any obvious warning. Understanding cyclic-deformation and fatigue failure mechanisms is critical for designing fatigue-resistant novel structure materials. Recently, an intriguing new class of metallic structural materials - High-Entropy Alloys (HEAs), shows great potential in the