Metallic Glasses are multi-component alloys with disordered atomic structures and unique and attractive properties such as ultra-high strength, soft magnetism, and excellent corrosion/wear resistance. In addition, they may be thermoplastically processed in the supercooled liquid region to desired shapes across multiple length-scales. Recently developed metallic glasses based on noble metals (such as Pt and Pd) are highly active in catalytic reactions such as hydrogen oxidation, oxygen reduction, and degradation of organic chemicals for environmental remediation. However, there is a limited understanding of the underlying electrochemical mechanisms and surface characteristics of catalytically active metallic glasses. Here, we demonstrate the influence of alloy chemistry and the associated electronic structure on the activity of a systematic series of Pt42.5−xPdxCu27Ni9.5P21 bulk metallic glasses (BMGs) with x = 0 to 42.5 at%. The activity and electrochemically active surface area as a function of composition are in the form of volcano plots, with a peak around an equal proportion of Pt and Pd. These amorphous alloys showed more than two times the hydrogen oxidation reactivity compared to pure Pt. This high activity was attributed to their lower electron work function and higher binding energy of Pt core level that reduced charge-transfer resistance and improved electrocatalytic activity …

The design and fabrication of porous ceramic materials with anisotropic properties has, in recent years, gained popularity due to their potential application in various areas that include medical, energy, defense, space, and aerospace. Freeze-casting is an effective, low-cost, and safe method as a wet shaping technique to create these structures. To control the morphology of these materials, many critical factors were found to play an important role. In this dissertation, the processing parameters of the magnetic field-assisted freeze-casting method were optimized with a focus on comparing the structure obtained using vertical and horizontal magnetic fields and understanding the mechanisms that occur under different freezing modes. More specifically, this processing method was used to produce Al2O3 and B4C porous ceramics materials with unidirectionally-aligned pore channels. The effect of the vertical and horizontal magnetic field strength and direction, concentration of magnetic material (Fe3O4), cooling rate, and freezing time were examined. The resulting ceramics with highly aligned pore channels were infiltrated with molten metal to create metal matrix composites. The mechanical properties of these structures were measured and were subsequently correlated to their morphology and composition.

Atom probe tomography as a 3D atomic-scale characterization tool has seen considerable development in the past decade, both in systems improvement and theoretical understanding. However, the time and expertise required from the outset of experimentation to analyzed results is highly asymmetric between metals and nonmetals. For complex oxides, this difficulty can be exemplified by GdBa2Cu3O7-x based high-temperature superconducting coated conductors. The objective of this dissertation is to further establish the experimental and theoretical knowledge required to effectively, and compositionally, study nanoscale defects in nonmetals using atom probe tomography; specifically, those influencing the electromagnetic properties of RBa2Cu3O7-x high temperature superconducting coated conductors. The results from this dissertation can be applied to other complex oxides, nitrides, carbides, or other nonmetallic systems, through the creation and use of an extensive open-source Python package, APAV.

A systematic development of 2D alloy catalyst with synergistic performance of high lithium polysulfide (LiPS) binding energy and efficient Li+ ion/electron conduction is presented. The first section of work found that Li+ ions can flow through the percolated ion transport pathway in polycrystalline MoS2, while Na+ and K+ ions can easily flow through the percolated 1D ion channel near the grain boundaries. An unusually high ionic conductivity of extrinsic Li+, Na+, and K+ ions in 2D MoS2 film exceeding 1 S/cm was measured that is more than two orders of magnitude higher than those of conventional solid ionic materials, including 2D ionic materials. The second section of this dissertation focus on catalyzing the transformation of LiPSs to prevent the shuttle effect during the battery cycling by synthesizing 2H (semiconducting) – 1T (metallic) mixed phase 2D Mo0.5W0.5S2 alloy on CNF paper, using two step sputtering and sulfurization method. The lithium sulfur (Li-S) battery cell assembled with the 2D Mo0.5W0.5S2/CNF/S cathode shows a high specific capacity of 1228 mAh g-1 at 0.1C and much higher cyclic stability over 4 times as compared to the pristine cathodes. The high LiPSs binding energy of catalyst efficiently prevents the shuttling effect and corrosion of Li …

Due to the wide application of silica based systems ranging from microelectronics to nuclear waste disposal, detailed knowledge of water-silica interactions plays an important role in understanding fundamental processes, such as glass corrosion and the long term reliability of devices. In this dissertation, atomistic computer simulation methods have been used to explore and identify the mechanisms of water-silica reactions and the detailed processes that control the properties of the water-silica interfaces due to their ability to provide atomic level details of the structure and reaction pathways. The main challenges of the amorphous nature of the silica based systems and nano-porosity of the structures were overcome by a combination of simulation methodologies based on classical molecular dynamics (MD) simulations with Reactive Force Field (ReaxFF) and density functional theory (DFT) based ab initio MD simulations. Through the development of nanoporous amorphous silica structure models, the interactions between water and the complex unhydroxylated internal surfaces identified the unusual stability of strained siloxane bonds in high energy ring structure defects, as well as the hydroxylation reaction kinetics, which suggests the difficulty in using DFT methods to simulate Si-O bond breakage with reasonable efficiency. Another important problem addressed is the development of silica gel structures …

Magnesium and its alloys are considered as the potential biomaterials due to their biocompatibility and biodegradable characteristics but suffer from poor corrosion performance. Various surface modification techniques are employed to improve their corrosion resistance. In present case, laser surface melting was carried out on AZ31B Mg alloy with various laser energy densities using a continuous wave ytterbium laser. Effect of laser treatment on phase and microstructure evolution was evaluated by X ray diffraction and scanning electron microscopy. Multi-physics thermal model predicted time temperature evolution along the depth of the laser treatment zone. Additionally, electrochemical method and bio-immersion test were employed to evaluate the corrosion behavior in simulated body fluid medium. Microstructure revealed grain refinement and even distribution of Mg17Al12 phase along the grain boundary for laser treated samples leading to substantial enhancement in the corrosion resistance of the laser treated samples compared to the untreated alloy. The laser processed samples also possessed a superior wettability in SBF solution than the untreated sample. This was further reflected in enhanced bio-integration behavior of laser processed samples. By changing the parameters of laser processing such as power, scanning speed, and fill spacing, a controllable corrosion resistance and bioactivity/biocompatibility of the implant material was …

A matrix of variably processed Fe-30at%Ni was deposited with variations in laser travel speeds as well and laser powers. A complete shift in phase stability occurred as a function of varying laser travel speed. At slow travel speeds, the microstructure was dominated by a columnar fcc phase. Intermediate travel speeds yielded a mixed microstructure comprised of both the columnar fcc and a martensite-like bcc phase. At the fastest travel speed, the microstructure was dominated by the bcc phase. This shift in phase stability subsequently affected the magnetic properties, specifically saturation magnetization. Ni-Fe-Mo and Ni-Fe-V permalloys were deposited from an elemental blend of powders as well. Both systems exhibited featureless microstructures dominated by an fcc phase. Magnetic measurements yielded saturation magnetizations on par with conventionally processed permalloys, however coercivities were significantly larger; this difference is attributed to microstructural defects that occur during the additive manufacturing process.

Current ways to alter the microstructure of materials are usually through heat treatments, alloying, and other physical metallurgical methods. Recent efforts in the 21st century are focused on altering the microstructure of a material without physical contact which can be achieved through exposure to a magnetic field (MF). The motivation of this research is to study the quantum effects by subjecting solid-state metals to exposure of MFs. Many of the popular metals currently used in industry are paramagnetic. The ability to alter the microstructure and thus properties of these paramagnetic materials through a magnetic field would open new avenues to the field of research, including, potentially, a pollution-free, non-contact route. The effects of a magnetic field on the mechanical properties of paramagnetic materials were observed through compression testing of the pure paramagnetic material samples induced in a magnetic field. XRD and PPMS were used to relate flow stress to dislocation density and magnetic property of the samples when exposed to the presence of a static magnetic field. The effects of a magnetic field relative to alloyed paramagnetic materials were observed through the same procedure as pure paramagnetic elements. For this purpose, -Ti alloys were chosen as literature suggests a phase …

Brittleness of a polymeric material has a direct relationship with the material's performance and furthermore shares an inverse relationship with that material's flexibility. The concept of flexibility of materials has been understood but merely explained with a hand-waving manner. Thus, it has never been defined by a calculation, thereby lacking the ability to determine a definite quantitative value for this characteristic. Herein, an equation is presented and proven which makes determining the value of flexibility possible. Such an equation could be used to predict a material's flexibility prior to testing it, thus saving money and valuable time for those in research and in industry. Substantiating evidence showing the relationship between flexibility of polymers and their respective mechanical properties is presented. Further relating the known tensile properties of a given polymer to its flexibility is expanded upon by proving its relationship to the linear coefficient of thermal expansion for each polymer. Additionally, determining flexibility for polymers whose chemical structures have been compromised by respective solvents has also been investigated to predict a solvent's impact on a polymer after exposure. Polymers examined through literature include polycarbonate (PC), polystyrene (PS), teflon (PTFE), styrene acrylonitrile (SAN), acrylonitrile butadiene styrene (ABS), poly(ethersulfone) (PES), low density …

The historical success of friction stir welding (FSW) on materials such as aluminum and magnesium alloys is associated with the absence of melting and solidification during the solid-state process. However, commercial adoption of FSW on steels and other non-ferrous high-strength, high-temperature materials such as nickel-base and titanium-base alloys is limited due to the high costs associated with the process. In this dissertation, the feasibility of using an FSW approach to fabricate certain structural components made of nitrogen containing austenitic stainless steels that go into the vacuum vessel and magnetic systems of tokamak devices was demonstrated. The FSW weldments possessed superior application-specific mechanical and functional properties when compared to fusion weldments reported in the technical literature. However, as stated earlier, the industrial adoption of FSW on high temperature materials such as the ferrous alloys used in the present study is greatly limited due to the high costs associated with the process. The cost is mainly dictated by the high temperature FSW tools used to accomplish the weldments. Commercially available high temperature FSW tools are exorbitantly priced and often have short lifetimes. To overcome the high-cost barrier, we have explored the use of integrated computational materials engineering (ICME) combined with experimental prototyping …

Over the last two decades there has been an increased interest in understanding the influence of trace boron additions in Ti alloys. These additions refine the prior β grain size in as-cast Ti alloys along with increasing their modulus and yield strength due to the precipitation of TiB. TiB also acts as a heterogeneous nucleation site for α precipitation and has been shown to influence the α phase morphology. B is completely soluble in liquid Ti but has a negligible solubility in both body centered cubic β and hexagonal close packed α phases of Ti. Thus, during solidification of hypoeutectic B containing alloys, B is rejected from β into the liquid where it reacts with Ti to form pristine single crystal whiskers of TiB. Despite a substantial amount of reported experimental work on the characterization of TiB precipitates, its formation mechanism and influence on α phase precipitation are still not clear. The current work is divided into two parts – (i) understanding the mechanism of TiB formation using first principles based density functional theory (DFT) calculations and (ii) elucidating how TiB influences the α phase morphology and crystallography in titanium alloys using electron microscopy techniques. TiB exhibits anisotropic growth morphology …

The high temperature BCC phase (b) of titanium undergoes a martensitic transformation to HCP phase (a) upon cooling, but can be stabilized at room temperature by alloying with BCC transition metals such as Mo. There exists a metastable composition range within which the alloyed b phase separates into a + b upon equilibrium cooling but not when rapidly quenched. Compositional partitioning of the stabilizing element in as-quenched b microstructure creates nanoscale precipitates of a new simple hexagonal w phase, which considerably reduces ductility. These phase transformation reactions have been extensively studied experimentally, yet several significant questions remain: (i) The mechanism by which the alloying element stabilizes the b phase, thwarts its transformation to w, and how these processes vary as a function of the concentration of the stabilizing element is unclear. (ii) What is the atomistic mechanism responsible for the non-Arrhenius, anomalous diffusion widely observed in experiments, and how does it extend to low temperatures? How does the concentration of the stabilizing elements alter this behavior? There are many other w forming alloys that such exhibit anomalous diffusion behavior. (iii) A lack of clarity remains on whether w can transform to a -phase in the crystal bulk or if it …

I have used computer simulations to investigate the behavior of polymeric materials at the molecular level. The simulations were performed using the molecular dynamics method with Lennard-Jones potentials defining the interactions between particles in the system. Significant effort was put into the creation of realistic materials on the computer. For this purpose, an algorithm was developed based on the step-wise polymerization process. The resulting computer-generated materials (CGMs) exhibit several features of real materials, such as molecular weight distribution and presence of chain entanglements. The effect of the addition of a liquid crystalline (LC) phase to the flexible matrix was also studied. The concentration and distribution of the second phase (2P) were found to influence the mechanical and tribological properties of the CGMs. The size of the 2P agglomerates was found to have negligible influence on the properties within the studied range. Moreover, although the 2P reinforcement increases the modulus, it favors crack formation and propagation. Regions of high LC concentration exhibit high probability of becoming part of the crack propagation path. Simulations of the tensile deformation under a uniaxial force have shown that the molecular deformation mechanisms developing in the material depend on several variables, such as the magnitude of …

Chalcogen-rich transition-metal dichalcogenide (TMD) magnetron sputtering targets were custom manufactured via ball milling and sintering in the interest of depositing p-type chalcogen-rich films. Room temperature radio frequency (RF) magnetron sputtering produced ultra-thin amorphous precursor of WSx and MoSx (where x is between 2-3) on several different substrates. The influence of working pressure on the MoS3 content of the amorphous films was explored with X-ray photoelectron spectroscopy (XPS), while the physical and chemical effects of sputtering were investigated for the WSx target itself. The amorphous precursor films with higher chalcogenide content were chosen for laser annealing, and their subsequent laser annealing induced phase transformations were investigated for the synthesis of polycrystalline 2H-phase semiconducting thin films. The role of laser fluence and the number of laser pulses during annealing on phase transformation and film mobility was determined from Raman spectroscopy and Hall effect measurement, respectively. Hall effect measurements were used to identify carrier type and track mobility between amorphous precursors and crystalline films. The p-type 2H-TMD films demonstrates the ability to produce a scalable processing criterion for quality ultra-thin TMD films on various substrates and in a method which is also compatible for flexible, stretchable, transparent, and bendable substrates.

Building waste and disposable packaging are a major component in today's landfills. Most of these are structural or thermally insulative polymer foams that do not degrade over a long period of time. Currently, there is a push to replace these foams with thermoplastic or biodegradable foams that can either be recycled or composted. We propose the use of compostable soy-based polyurethane foams (PU) with kenaf core modifiers that will offer the desired properties with the ability to choose responsible end-of-life decisions. The effect of fillers is a critical parameter in investigating the thermal and mechanical properties along with its effect on biodegradability. In this work, foams with 5%, 10%, and 15% kenaf core content were created. Two manufacturing approaches were used: the free foaming used by spray techniques and the constrained expansion complementary to a mold cavity. Structure-property relations were examined using differential scanning calorimetry (DSC), dynamic mechanical analysis (DMA), thermal conductivity, compression values, scanning electron microscopy (SEM), x-ray micro-computed tomography (micro-CT), and automated multiunit composting system (AMCS). The results show that mechanical properties are reduced with the introduction of kenaf core reinforcement while thermal conductivity and biodegradability display a noticeable improvement. This shows that in application properties can be …

Since their discovery in the 1930s, polymeric foams have been widely used in the industry for a variety of applications such as acoustical and thermal insulation, filters, absorbents etc. The reason for this ascending trend can be attributed to factors such as cost, ease of processing and a high strength to weight ratio compared to non-foamed polymers. The purpose of this project was to develop an “indestructible” material made of polycarbonate (PC) for industrial applications. Due to the high price of polycarbonate, two foaming methods were investigated to reduce the amount of material used. Samples were foamed physically in supercritical CO2 or chemically with 5-phenyl-1H-tetrazole. After thermal characterization of the foams in differential scanning calorimetry (DSC), we saw that none of the foaming methods had an influence on the glass transition of polycarbonate. Micrographs taken in scanning electron microscopy (SEM) showed that foams obtained in physical and chemical foaming had different structures. Indeed, samples foamed in supercritical CO2 exhibited a microcellular opened-cell structure with a high cell density and a homogeneous cell distribution. On the other hand, samples foamed with 5-phenyl-1H-tetrazole had a macrocellular closed-cell structure with a much smaller cell density and a random cell distribution. Compression testing showed …

Novel net shaping technique Laser Engineered Net shaping™ (LENS) laser based manufacturing solution (Sandia Corp., Albuquerque, NM); Laser can be used to deposit orthopedic implant alloys. Ti-35Nb-7Zr-5Ta (TNZT) alloy system was deposited using LENS. The corrosion resistance being an important prerequisite was tested electrochemically and was found that the LENS deposited TNZT was better than conventionally used Ti-6Al-4V in 0.1N HCl and a simulated body solution. A detailed analysis of the corrosion product exhibited the presence of complex oxides which are responsible for the excellent corrosion resistance. In addition, the in vitro tests done on LENS deposited TNZT showed that they have excellent biocompatibility. In order to improve the wear resistance of the TNZT system boride reinforcements were carried out in the matrix using LENS processing. The tribological response of the metal matrix composites was studied under different conditions and compared with Ti-6Al-4V. Usage of Si3N4 balls as a counterpart in the wear studies showed that there is boride pullout resulting in third body abrasive wear with higher coefficient of friction (COF). Using 440C stainless steel balls drastically improved the COF of as deposited TNZT+2B and seemed to eliminate the effect of “three body abrasive wear,” and also exhibited superior …

This dissertation tested the hypothesis that pulsed laser deposition (PLD) could be used to create targeted dopant profiles in few layered WS2 films based on congruent evaporation of the target. At the growth temperatures used, 3D Volmer-Weber growth was observed. Increased energy transfer from the PLD plume to the growing films degraded stoichiometry (desorption of sulfur) and mobility. Sulfur vacancies act as donors and produce intrinsic n-type conductivity. Post deposition annealing significantly improved the crystallinity, which was accompanied by a mobility increase from 6.5 to 19.5 cm2/Vs. Preparation conditions that resulted in excess sulfur, possibly in the form of interstitials, resulted in p-type conductivity. Current-voltage studies indicated that Ohmic contacts were governed by surface properties and tunneling. Extrinsic p-type doping of few layered WS2 films with Nb via pulsed laser deposition using ablation targets fabricated from WS2, S and Nb powders is demonstrated. The undoped controls were n-type, and exhibited a Hall mobility of 0.4 cm2/Vs. Films doped at 0.5 and 1.1 atomic percentages niobium were p-type, and characterized by Fermi levels at 0.31 eV and 0.18 eV from the valence band edge. That is, the Fermi level moved closer to the valence band edge with increased doping. With increased …

My work presents a novel approach to fabricate binder free three-dimensional carbon nanotubes/sulfur (3DCNTs/S) hybrid composite by a facile and scalable method increasing the loading amount from 1.86 to 8.33 mg/cm2 highest reported to date with excellent electrochemical performance exhibiting maximum specific energy of ~1233Wh/kg and specific power of ~476W/kg, with respect to the mass of the cathode. Such an excellent performance is attributed to the fact that 3DCNTs offers higher loading amount of sulfur, and confine polysulfide within the structure. In second part of the thesis, molybdenum disulfide (MoS2) is typically studied for three electrochemical energy storage devices including supercapacitors, Li-ion batteries, and hybrid Li-ion capacitors. The intrinsic sheet like morphology of MoS2 provides high surface area for double layer charge storage and a layered structure for efficient intercalation of H+/ Li+ ions. My work demonstrates the electrochemical analysis of MoS2 grown on different substrates including copper (conducting), and carbon nanotubes. MoS2 film on copper was investigated as a supercapacitor electrode in three electrode system exhibiting excellent volumetric capacitance of ~330F/cm3 along with high volumetric power and energy density in the range of 40-80 W/cm3 and 1.6-2.4 mWh/cm3, respectively. Furthermore, we have developed novel binder-free 3DCNTs/ MoS2 as an …

The relatively low oxidation resistance and subsequent surface embrittlement have often limited the use of titanium alloys in elevated temperature structural applications. Although extensive effort is spent to investigate the high temperature oxidation performance of titanium alloys, the studies are often constrained to complex technical titanium alloys and neither the mechanisms associated with evolution of the oxide scale nor the effect of oxygen ingress on the microstructure of the base metal are well-understood. In addition lack of systematic oxidation studies across a wider domain of the alloy composition has complicated the determination of composition-mechanism-property relationships. Clearly, it would be ideal to assess the influence of composition and exposure time on the oxidation resistance, independent of experimental variabilities regarding time, temperature and atmosphere as the potential source of error. Such studies might also provide a series of metrics (e.g., hardness, scale, etc) that could be interpreted together and related to the alloy composition. In this thesis a novel combinatorial approach was adopted whereby a series of compositionally graded specimens, (Ti-xMo, Ti-xCr, Ti-xAl and Ti-xW) were prepared using Laser Engineered Net Shaping (LENS™) technology and exposed to still-air at 650 °C. A suite of the state-of-the-art characterization techniques were employed to assess …

Graphene has attracted significant research attention for next generation of semiconductor devices due to its high electron mobility and compatibility with planar semiconductor processing. In this dissertation, the influences of Ohmic metals and high dielectric (high-k) constant aluminum oxide (Al2O3) deposition on the structural and electrical properties of multi-layer epitaxial graphene (MLG) grown by graphitization of silicon carbide (SiC) substrates have been investigated. Uniform MLG was successfully grown by sublimation of silicon from epitaxy-ready, Si and C terminated, 6H-SiC wafers in high-vacuum and argon atmosphere. The graphene formation was accompanied by a significant enhancement of Ohmic behavior, and, was found to be sensitive to the temperature ramp-up rate and annealing time. High-resolution transmission electron microscopy (HRTEM) showed that the interface between the metal and SiC remained sharp and free of macroscopic defects even after 30 min, 1430 °C anneals. The impact of high dielectric constant Al2O3 and its deposition by radio frequency (RF) magnetron sputtering on the structural and electrical properties of MLG is discussed. HRTEM analysis confirms that the Al2O3/MLG interface is relatively sharp and that thickness approximation of the MLG using angle resolved X-ray photoelectron spectroscopy (ARXPS) as well as variable-angle spectroscopic ellipsometry (VASE) is accurate. The totality …

The results from this study, on a few commercial and model metastable beta titanium alloys, indicate that the growth restriction factor (GRF) model fails to interpret the grain growth behavior in the additively manufactured alloys. In lieu of this, an approach based on the classical nucleation theory of solidification incorporating the freezing range has been proposed for the first time to rationalize the experimental observations. Beta titanium alloys with a larger solidification range (liquidus minus solidus temperature) exhibited a more equiaxed grain morphology, while those with smaller solidification ranges exhibited columnar grains. Subsequently, the printability of two candidate beta titanium alloys containing eutectoid elements (Fe) that are prone to beta fleck in conventional casting, i.e., Ti-1Al-8V-5Fe (wt%) or Ti-185, and Ti-10V-2Fe-3Al (wt%) or Ti-10-2-3, is further investigated via two different AM processing routes. These alloys are used for high-strength applications in the aerospace industry, such as landing gears and fasteners. The Laser Engineered Net Shaping and Selective Laser Melting (the two AM techniques) results show that locally higher solidification rates in AM can prevent the problem of beta fleck and potentially produce β-titanium alloys with significantly enhanced mechanical properties over conventionally cast/forged counterparts. Further, the detailed investigation of microstructure-mechanical property …

A compositionally graded Ti-xCr (10≤x≤30 wt%) alloy has been fabricated using Laser Engineered Net Shaping (LENSTM) to study the microstructural phase evolution along a compositional gradient in both as-deposited and heat treated conditions (1000°C followed by furnace cooling or air cooling). The alloys were characterized by SEM BSE imaging, XRD, EBSD, TEM and micro-hardness measurements to determine processing-structure-property relations. For the as-deposited alloy, α-Ti, β-Ti, and TiCr2 (C15 Laves) phases exist in varying phase fractions, which were influential in determining hardness values. With the furnace cooled alloy, there was more homogeneous nucleation of α phase throughout the sample with a larger phase fraction of TiCr2 resulting in increased hardness values. When compared to the air cooled alloy, there was absence of wide scale nucleation of α phase and formation of ω phase within the β phase due to the quicker cooling from elevated temperature. At lower concentrations of Cr, the kinetics resulted in a diffusionless phase transformation of ω phase with increased hardness and a lower phase fraction of TiCr2. In contrast at higher Cr concentrations, α phase separation reaction occurs where the β phase is spinodally decomposed to Cr solute-lean β1 and solute-rich β2 resulting in reduced hardness.

First, the effect of transition metal oxide (e.g., V2O5, Co2O3, etc.) on the physical properties (e.g., density, glass transition temperature (Tg), optical properties and mechanical properties) and chemical durability of a simplified borosilicate nuclear waste glass was investigated. Adding V2O5 in borosilicate nuclear waste glasses decreases the Tg, while increasing the fracture toughness and chemical durability, which benefit the future formulation of nuclear waste glasses. Second, structural study of ZrO2/SiO2 substitution in silicate/borosilicate glasses was systematically conducted by molecular dynamics (MD) simulation and the quantitative structure-property relationships (QSPR) analysis to correlate structural features with measured properties. Third, for bioactive glass formulation, mixed-network former effect of B2O3 and SiO2 on the structure, as well as the physical properties and bioactivity were studied by both experiments and MD simulation. B2O3/SiO2 substitution of 45S5 and 55S5 bioactive glasses increases the glass network connectivity, correlating well with the reduction of bioactivity tested in vitro. Lastly, the effect of optical dopants on the optimum analytical performance on atom probe tomography (APT) analysis of borosilicate glasses was explored. It was found that optical doping could be an effective way to improve data quality for APT analysis with a green laser assisted system, while laser spot size …