Di Chen

Defect annihilation at grain boundaries in alpha-Fe.

Understanding radiation responses of Fe-based metals is essential to develop radiation tolerant steels for longer and safer life cycles in harsh reactor environments. Nanograined metals have been explored as self-healing materials due to point-defect recombination at grain boundaries. The fundamental defect-boundary interactions, however, are not yet well understood. We discover that the interactions are always mediated by formation and annealing of chain-like defects, which consist of alternately positioned interstitials and vacancies. These chain-like defects are closely correlated to the patterns of defect formation energy minima on the grain boundary, which depend on specific boundary configurations. Through chain-like defects, a point defect effectively translates large distances, to annihilate with its opposite, thus grain boundaries act as highly efficient defect sinks that cannot saturate under extreme radiation conditions.

Phonon transport assisted by inter-tube carbon displacements in carbon nanotube mats

Thermal transport in carbon nanotube (CNT) mats, consisting of randomly networked multi-walled carbon nanotubes (MWNTs), is not as efficient as in an individual CNT because of the constrained tube-to-tube phonon transport. Through experiments and modeling, we discover that phonon transport in CNT mats is significantly improved by ion irradiation, which introduces inter-tube displacements, acting as stable point contacts between neighboring tubes. Inter-tube displacement-mediated phonon transport enhances conductivity, while inter-tube phonon-defect scattering reduces conductivity. At low ion irradiation fluence, inter-tube thermal transport enhancement leads to thermal conductivity increase by factor > 5, while at high ion irradiation fluence point defects within tubes cause a decrease in thermal conductivity. Molecular dynamics simulations support the experimentally obtained results and the proposed mechanisms. Further conductivity enhancement in irradiated mats was obtained by post-irradiation heat treatment that removes majority of the defects within the tubes without affecting thermally stable inter-tube displacements.

Introducing thermally stable inter-tube defects to assist off-axial phonon transport in carbon nanotube films

Through integrated molecular dynamics (MD) simulations and experimental studies, we demonstrated the feasibility of an ion-irradiation-and-annealing based phonon engineering technique to enhance thermal conductivity of carbon nanotube (CNT) films. Upon ion irradiation of CNT films, both inter-tube defects and intra-tube defects are introduced. Our MD simulations show that inter-tube defects created between neighboring tubes are much more stable than intra-tube defects created on tube graphitic planes. Upon thermal annealing, intra-tube defects are preferentially removed but inter-tube defects stay. Consequently, axial phonon transport increases due to reduced phonon scattering and off-axial phonon transport is sustained due to the high stability of inter-tube defects, leading to a conductivity enhancement upon annealing. The modeling predictions agree with experimental observations that thermal conductivities of CNT films were enhanced after 2 MeV hydrogen ion irradiations and conductivities were further enhanced upon post irradiation annealing.

Smoothing metallic glasses without introducing crystallization by gas cluster ion beam

We show that 30 keV Ar cluster ion bombardment of Ni52.5Nb10Zr15Ti15Pt7.5 metallic glass (MG) can remove surface mountain-like features and reduce the root mean square surface roughness from 12 nm to 0.7 nm. X-ray diffraction analysis reveals no crystallization after cluster ion irradiation. Molecular dynamics simulations show that, although damage cascades lead to local melting, the subsequent quenching rate is a few orders of magnitude higher than the critical cooling rate for MG formation, thus the melted zone retains its amorphous nature down to room temperature. These findings can be applied to obtain ultra-smooth MGs without introducing crystallization.

Sink property of metallic glass free surfaces

When heated to a temperature close to glass transition temperature, metallic glasses (MGs) begin to crystallize. Under deformation or particle irradiation, crystallization occurs at even lower temperatures. Hence, phase instability represents an application limit for MGs. Here, we report that MG membranes of a few nanometers thickness exhibit properties different from their bulk MG counterparts. The study uses in situ transmission electron microscopy with concurrent heavy ion irradiation and annealing to observe crystallization behaviors of MGs. For relatively thick membranes, ion irradiations introduce excessive free volumes and thus induce nanocrystal formation at a temperature linearly decreasing with increasing ion fluences. For ultra-thin membranes, however, the critical temperature to initiate crystallization is about 100 K higher than the bulk glass transition temperature. Molecular dynamics simulations indicate that this effect is due to the sink property of the surfaces which can effectively remove excessive free volumes. These findings suggest that nanostructured MGs having a higher surface to volume ratio are expected to have higher crystallization resistance, which could pave new paths for materials applications in harsh environments requiring higher stabilities.

Carbon Displacement-Induced Single Carbon Atomic Chain Formation and its Effects on Sliding of SiC Fibers in SiC/graphene/SiC Composite

Understanding radiation effects on the mechanical properties of SiC composites is important to their application in advanced reactor designs. By means of molecular dynamics simulations, we found that due to strong interface bonding between the graphene layers and SiC, the sliding friction of SiC fibers is largely determined by the frictional behavior between graphene layers. Upon sliding, carbon displacements between graphene layers can act as seed atoms to induce the formation of single carbon atomic chains (SCACs) by pulling carbon atoms from the neighboring graphene planes. The formation, growth, and breaking of SCACs determine the frictional response to irradiation.

Molecular dynamics simulation of Coulomb explosion, melting and shock wave creation in silicon after an ionization pulse

Strong electronic stopping power of swift ions in a semiconducting or insulating substrate can lead to localized electron stripping. The subsequent repulsive interactions among charged target atoms can cause Coulomb explosion. Using molecular dynamics simulation, we simulate Coulomb explosion in silicon by introducing an ionization pulse lasting for different periods, and at different substrate temperatures. We find that the longer the pulse period, the larger the melting radius. The observation can be explained by a critical energy density model assuming that melting required thermal energy density is a constant value and the total thermal energy gained from Coulomb explosion is linearly proportional to the ionization period. Our studies also show that melting radius is larger at higher substrate temperatures. The temperature effect is explained due to a longer structural relaxation above the melting temperature at original ionization boundary due to lower heat dissipation rates. Furthermore, simulations show the formation of shock waves, created due to the compression from the melting core.

Thermal property tuning in aligned carbon nanotube films and random entangled carbon nanotube films by ion irradiation

Ion irradiation effects on thermal property changes are compared between aligned carbon nanotube (A-CNT) films and randomly entangled carbon nanotube (R-CNT) films. After H, C, and Fe ion irradiation, a focusing ion beam with sub-mm diameter is used as a heating source, and an infrared signal is recorded to extract thermal conductivity. Ion irradiation decreases thermal conductivity of A-CNT films, but increases that of R-CNT films. We explain the opposite trends by the fact that neighboring CNT bundles are loosely bonded in A-CNT films, which makes it difficult to create inter-tube linkage/bonding upon ion irradiation. In a comparison, in R-CNT films, which have dense tube networking, carbon displacements are easily trapped between touching tubes and act as inter-tube linkage to promote off-axial phonon transport. The enhancement overcomes the phonon transport loss due to phonon-defect scattering along the axial direction. A model is established to explain the dependence of thermal conductivity changes o...

Cluster-ion bombardment studies to reveal the amorphization mode in strained Si0.8Ge0.2

Radiation damage caused by cluster ions of different sizes is predicted to be distinctly different if materials follow disparate phenomenological models of amorphization, namely overlap and direct amorphization methods. Determination of an amorphization model for a crystalline solid can be accomplished based on its radiation response to cluster sizes of bombarding ions. In the present study, we use this approach and apply it to study radiation damage in Si0.8Ge0.2 caused by Ag n clusters with the number of atoms in a cluster, n, taking values from 1 to 4. The displacements measured by using channeling Rutherford backscattering spectrometry show size-enhanced damage accumulation, which is in good agreement with the atomistic detail obtained by molecular dynamics simulations. Our studies suggest that strained SiGe, a material known to have poor radiation tolerance, follows the overlap model rather than the direct amorphization model.