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Articles 31 - 60 of 518
Full-Text Articles in Physics
Investigating The Varying Behaviors Of Magnesium, Tin, And Lead Oxalate Under High-Pressure, Kevin Ayala Pineda
Investigating The Varying Behaviors Of Magnesium, Tin, And Lead Oxalate Under High-Pressure, Kevin Ayala Pineda
Undergraduate Research Symposium Posters
Recent developments in the field of useful hard x-ray induced chemistry synthesized a novel strontium-based CO derived material under extreme conditions. In hopes of synthesizing this material in larger quantities and in less expensive costs, we report three high-pressure Diamond Anvil Cell investigations on Tin Oxalate (SnC2O4), Magnesium Oxalate (MgC2O4), and Lead Oxalate (PbC2O4) subjected to extreme conditions without the use of hard x-rays. MgC2O4 were acquired up to 25 GPa, with a possible phase transition at 2.4 Gpa. SnC2O4 was pressurized up to 31 GPa inducing irreversible changes in both the Raman spectra and its qualitative properties. Three phase …
Spike Nozzle Design For Use In Nanosat Orbital Maneuvering, Drew Nemeth
Spike Nozzle Design For Use In Nanosat Orbital Maneuvering, Drew Nemeth
Undergraduate Research Symposium Podium Presentations
Annular spike nozzle engines have long been the holy grail of rocket engine design, promising superior performance in a smaller footprint when compared to conventional bell nozzles. However, flaws inherent to the design of spike nozzles have prevented widespread adoption and testing. As a result, research on potential applications has been quite sparse. This project aims to further spike nozzle research by investigating rarely tested materials that literature suggests have potential for use in a spike nozzle design. The goal of the overall research project is to examine 3D printed polycarbonate component longevity under conditions representative of a small satellite …
Pressure- And Temperature-Dependent Inelastic Neutron Scattering Study Of The Phase Transition And Phonon Lattice Dynamics In Para-Terphenyl, Qingan Cai, Michael Mcintire, Luke L. Daemen, Chen Li, Eric Chronister
Pressure- And Temperature-Dependent Inelastic Neutron Scattering Study Of The Phase Transition And Phonon Lattice Dynamics In Para-Terphenyl, Qingan Cai, Michael Mcintire, Luke L. Daemen, Chen Li, Eric Chronister
Chemistry and Biochemistry Faculty Research
Inelastic neutron scattering has been performed on para-terphenyl at temperatures from 10 to 200 K and under pressures from the ambient pressure to 1.51 kbar. The temperature dependence of phonons, especially low-frequency librational bands, indicates strong anharmonic phonon dynamics. The pressure- and temperature-dependence of the phonon modes suggest a lack of phase transition in the region of 0-1.51 kbar and 10-30 K. Additionally, the overall lattice dynamics remains similar up to 200 K under the ambient pressure. The results suggest that the boundary between the ordered triclinic phase and the third solid phase, reported at lower temperatures and higher pressures, …
Computation And Data Driven Discovery Of Topological Phononic Materials, Jiangxu Li, Jiaxi Liu, Stanley A. Baronett, Mingfeng Liu, Lei Wang, Ronghan Li, Yun Chen, Dianzhong Li, Qiang Zhu, Xing Qiu Chen
Computation And Data Driven Discovery Of Topological Phononic Materials, Jiangxu Li, Jiaxi Liu, Stanley A. Baronett, Mingfeng Liu, Lei Wang, Ronghan Li, Yun Chen, Dianzhong Li, Qiang Zhu, Xing Qiu Chen
Physics & Astronomy Faculty Research
© 2021, The Author(s). The discovery of topological quantum states marks a new chapter in both condensed matter physics and materials sciences. By analogy to spin electronic system, topological concepts have been extended into phonons, boosting the birth of topological phononics (TPs). Here, we present a high-throughput screening and data-driven approach to compute and evaluate TPs among over 10,000 real materials. We have discovered 5014 TP materials and grouped them into two main classes of Weyl and nodal-line (ring) TPs. We have clarified the physical mechanism for the occurrence of single Weyl, high degenerate Weyl, individual nodal-line (ring), nodal-link, nodal-chain, …
Vibration Overtone Hyperpolarizability Measured For H2 Using Electric Field Induced Second Harmonic Generation, Rachel Ellis
Vibration Overtone Hyperpolarizability Measured For H2 Using Electric Field Induced Second Harmonic Generation, Rachel Ellis
UNLV Theses, Dissertations, Professional Papers, and Capstones
The vibrational contribution to the second hyperpolarizability (γ) of gas phase H2 was measured using electric field induced second harmonic generation. Measurements were made for the pure vibrational 3-0 Q(J) overtone transitions (v=0,J → v’=3,J for J = 0,1,2,3). Measured intensities were found to be 4-14% larger than ab initio calculations. The first chapter of this thesis provides an introduction to nonlinear optics, second harmonic generation, and the tensor nature of hyperpolarizabilities. The second chapter provides theoretical expressions for γ and relevant static and Raman polarizabilities. The third chapter covers the experimental design and electric field induced second harmonic generation. …
Fast Neutron Assay Of Elemental Content Of Bulk Samples, Calder Emerson Lane
Fast Neutron Assay Of Elemental Content Of Bulk Samples, Calder Emerson Lane
UNLV Theses, Dissertations, Professional Papers, and Capstones
The purpose of this research was to analyze the capabilities of fast neutrons in the detection and analysis of various isotopes in bulk samples. The deuterium-tritium (DT) fusion reaction generates highly penetrating, high-energy (14.1-MeV) neutrons which induce nuclear reactions in irradiated targets. Neutrons and gamma rays are generated in these reactions. Emitted gamma rays are characteristic of the emitter; the gamma spectrum enables stoichiometric identification of the assayed samples. Neutron backscattering can also be used for identification of the elemental composition of the sample.
This work had three objectives. The first objective was to develop a computational technique to model …
Constraining Viscous Protoplanetary Disk Models Using Alma Kinematic Observations, Ian Rabago
Constraining Viscous Protoplanetary Disk Models Using Alma Kinematic Observations, Ian Rabago
UNLV Theses, Dissertations, Professional Papers, and Capstones
Recent molecular line observations by ALMA have revealed the 3D velocity structure of protoplanetary disks, providing new insight on the mechanisms of disk accretion and ring/gap formation. Although the constant α viscous disk model has been widely used to describe the disk surface density evolution, it may not adequately describe the gas velocity at different disk heights. By carrying out viscous hydrodynamic simulations, we confirm that the vertical velocity structure varies considerably between these models. On the other hand, the surface density evolution of the disk is only dependent on the vertically integrated stress, and does not depend on a …
Synthesis, X-Ray Absorption, And X-Ray Diffraction Spectroscopy Studies Of Uranium Based Heavy Fermion Systems, Vahe Mkrtchyan
Synthesis, X-Ray Absorption, And X-Ray Diffraction Spectroscopy Studies Of Uranium Based Heavy Fermion Systems, Vahe Mkrtchyan
UNLV Theses, Dissertations, Professional Papers, and Capstones
Heavy fermion systems have attracted a great deal of interest since the discovery of the phenomenon in the 1970s. Over the past 35 years, the research in this field revealed a variety of unprecedented properties that the conventional theoretical framework considered conflicting or impossible. The subset of intermetallic compounds containing rare earth and actinide elements is of special interest, as these materials exhibit a range of exotic properties associated with 4f or 5f electrons. A thorough examination of the reports in the literature indicates a delicate interplay between the competing ground states, giving rise to anomalous properties including non-Fermi liquid …
Response Of The Mode Grüneisen Parameters With Anisotropic Compression: A Pressure And Temperature Dependent Raman Study Of Β-Sn, Jasmine K. Hinton, Christian Childs, Dean Smith, Paul B. Ellison, Keith V. Lawler, Ashkan Salamat
Response Of The Mode Grüneisen Parameters With Anisotropic Compression: A Pressure And Temperature Dependent Raman Study Of Β-Sn, Jasmine K. Hinton, Christian Childs, Dean Smith, Paul B. Ellison, Keith V. Lawler, Ashkan Salamat
Physics & Astronomy Faculty Research
The lattice dynamic response of body-centered tetragonal β−Sn (I41/amd) under high pressure and -temperature conditions is determined using experimental optical vibration modes. Raman scattering is used to map the phase stability region of β−Sn to perform mode Grüneisen analysis, and we demonstrate the necessity of an optical intensity calibration for Raman thermometry. The Grüneisen tensor is evaluated along a set of isotherms to address shortcomings of single-mode Grüneisen parameters with respect to anisotropic deformations of this tetragonal structured soft metal. The changes observed here in the Grüneisen tensor as a function of temperature are related to anharmonicity and denote potential …
Xenon Iron Oxides Predicted As Potential Xe Hosts In Earth’S Lower Mantle, Feng Peng, Xianqi Song, Chang Liu, Quan Li, Maosheng Miao, Changfeng Chen, Yanming Ma
Xenon Iron Oxides Predicted As Potential Xe Hosts In Earth’S Lower Mantle, Feng Peng, Xianqi Song, Chang Liu, Quan Li, Maosheng Miao, Changfeng Chen, Yanming Ma
Physics & Astronomy Faculty Research
An enduring geological mystery concerns the missing xenon problem, referring to the abnormally low concentration of xenon compared to other noble gases in Earth’s atmosphere. Identifying mantle minerals that can capture and stabilize xenon has been a great challenge in materials physics and xenon chemistry. Here, using an advanced crystal structure search algorithm in conjunction with first-principles calculations we find reactions of xenon with recently discovered iron peroxide FeO2, forming robust xenon-iron oxides Xe2FeO2 and XeFe3O6 with significant Xe-O bonding in a wide range of pressure-temperature conditions corresponding to vast regions in Earth’s lower mantle. Calculated mass density and sound …
Toughening A Superstrong Carbon Crystal: Sequential Bond-Breaking Mechanisms, Hui Liang, Hefei Li, Quan Li, Changfeng Chen
Toughening A Superstrong Carbon Crystal: Sequential Bond-Breaking Mechanisms, Hui Liang, Hefei Li, Quan Li, Changfeng Chen
Physics & Astronomy Faculty Research
A complex orthorhombic carbon allotrope in Pbam symmetry with 32 atoms in its unit cell, thus termed Pbam-32 carbon, was recently predicted [C. Y. He et al., Phys. Rev. Lett. 121, 175701 (2018)]. Its crystal structure comprises alternating fivefold, sixfold, and sevenfold carbon rings and exhibits reduced bonding anisotropy compared to diamond, raising the prospects of finding a superstrong material with distinct and favorable mechanical properties. Here we report findings from first-principles calculations that reveal peculiar stress-strain relations in Pbam-32 carbon. The obtained stress responses under various tensile and shear strains display outstanding characteristics contrasting those of traditional superhard materials …
Pressure-Stabilized Divalent Ozonide Cao3 And Its Impact On Earth’S Oxygen Cycles, Yanchao Wang, Meiling Xu, Liuxiang Yang, Bingmin Yan, Qin Qin, Xuecheng Shao, Yunwei Zhang, Dajian Huang, Xiaohuan Lin, Jian Lv, Dongzhou Zhang, Huiyang Gou, Ho-Kwang Mao, Changfeng Chen, Yanming Ma
Pressure-Stabilized Divalent Ozonide Cao3 And Its Impact On Earth’S Oxygen Cycles, Yanchao Wang, Meiling Xu, Liuxiang Yang, Bingmin Yan, Qin Qin, Xuecheng Shao, Yunwei Zhang, Dajian Huang, Xiaohuan Lin, Jian Lv, Dongzhou Zhang, Huiyang Gou, Ho-Kwang Mao, Changfeng Chen, Yanming Ma
Physics & Astronomy Faculty Research
High pressure can drastically alter chemical bonding and produce exotic compounds that defy conventional wisdom. Especially significant are compounds pertaining to oxygen cycles inside Earth, which hold key to understanding major geological events that impact the environment essential to life on Earth. Here we report the discovery of pressure-stabilized divalent ozonide CaO3 crystal that exhibits intriguing bonding and oxidation states with profound geological implications. Our computational study identifies a crystalline phase of CaO3 by reaction of CaO and O2 at high pressure and high temperature conditions; ensuing experiments synthesize this rare compound under compression in a diamond anvil cell with …
Machine Learning Corrected Quantum Dynamics Calculations, A. Jasinski, J. Montaner, R. C. Forrey, B. H. Yang, P. C. Stancil, Naduvalath Balakrishnan, J. Dai, A. Vargas-Hernandez, R. V. Krems
Machine Learning Corrected Quantum Dynamics Calculations, A. Jasinski, J. Montaner, R. C. Forrey, B. H. Yang, P. C. Stancil, Naduvalath Balakrishnan, J. Dai, A. Vargas-Hernandez, R. V. Krems
Chemistry and Biochemistry Faculty Research
Quantum scattering calculations for all but low-dimensional systems at low energies must rely on approximations. All approximations introduce errors. The impact of these errors is often difficult to assess because they depend on the Hamiltonian parameters and the particular observable under study. Here, we illustrate a general, system- and approximation-independent, approach to improve the accuracy of quantum dynamics approximations. The method is based on a Bayesian machine learning (BML) algorithm that is trained by a small number of exact results and a large number of approximate calculations, resulting in ML models that can generalize exact quantum results to different dynamical …
High Pressure Synchrotron Xrd, Nfs, And Nrixs Studies Of Fesb2, Melanie Alden White
High Pressure Synchrotron Xrd, Nfs, And Nrixs Studies Of Fesb2, Melanie Alden White
UNLV Theses, Dissertations, Professional Papers, and Capstones
This work combines high pressure synchrotron X-ray diffraction (XRD), nuclear forward scattering (NFS), and nuclear resonant inelastic X-ray scattering (NRIXS) experiments on iron diantimonide (FeSb2), a promising thermoelectric material. NRIXS uses the interaction between excited nuclear and lattice states to directly measure the phonon density of states (PDOS) for samples containing certain Mössbauer isotopes. For our experiments, we synthesized FeSb2 enriched with the isotope 57Fe and measured the partial PDOS for 57Fe sites in the FeSb2 lattice. NFS, also known as synchrotron Mössbauer spectroscopy, is a sister technique to NRIXS that studies the hyperfine structure of the excited Mössbauer nuclei. …
Non-Adiabatic Quantum Dynamics Of The Ultracold Li+Lina→ Li2+Na Chemical Reaction, B. K. Kendrick, M. Li, H. Li, S. Kotochigova, J. F.E. Croft, Balakrishnan Naduvalath
Non-Adiabatic Quantum Dynamics Of The Ultracold Li+Lina→ Li2+Na Chemical Reaction, B. K. Kendrick, M. Li, H. Li, S. Kotochigova, J. F.E. Croft, Balakrishnan Naduvalath
Chemistry and Biochemistry Faculty Research
We report non-adiabatic dynamics of the Li+LiNa→Li2+Na chemical reaction at cold and ultracold temperatures employing accurate ab initio electronic potential energy surfaces in a quantum dynamics formulation employing a diabatic representation. Results are compared against those from a single adiabatic ground state potential energy surface and a universal model based on the long-range interaction potential. We discuss signatures of non-universal behavior in the total rate coefficients as well as strong non-adiabatic effects in the state-to-state rotationally resolved rate coefficients.
Infiltration Into Water-Repellent Sand: The Role Of Sorptivity, Rose Marie Shillito
Infiltration Into Water-Repellent Sand: The Role Of Sorptivity, Rose Marie Shillito
UNLV Theses, Dissertations, Professional Papers, and Capstones
Soil water repellency (SWR) is believed to contribute to the increased potential for post-fire runoff and erosion. Currently, no quantitative method exists to account for SWR in physically-based runoff models. A physically-based model incorporating SWR (through the contact angle) in the infiltration parameter, sorptivity, was developed. The model was tested and verified with controlled laboratory tests on a fully characterized sand treated to create various degrees of SWR. The ability to create the wetting water characteristic curve for untreated and treated sand, appropriate for the infiltration process, was presented. Additionally, the ability to measure sorptivity with widely used infiltration tests …
Hdr Brachytherapy For Skin Cancer Using H.A.M. Applicator, Timothy Richard Thatcher
Hdr Brachytherapy For Skin Cancer Using H.A.M. Applicator, Timothy Richard Thatcher
UNLV Theses, Dissertations, Professional Papers, and Capstones
Skin cancer is the most common type of malignancy affecting both men and women in the United States. A majority of these cases are nonmelanoma skin cancers (NMSC) such as basal cell carcinoma (BCC) and squamous cell carcinoma (SCC). The goal of any skin cancer treatment is to cure the lesion itself while also preserving function and optimizing superficial cosmesis. High dose rate (HDR) brachytherapy provides an alternative to superficial x-ray or electron beam for skin cancer treatment. Utilizing an Iridium 192 source soldered to the end of a wire, surface dose can be administered at predetermined positions with sharper …
Investigations Of Technetium Metal And The Synthesis Of Binary Technetium Nitrides Under Extreme Conditions, Emily Siska
Investigations Of Technetium Metal And The Synthesis Of Binary Technetium Nitrides Under Extreme Conditions, Emily Siska
UNLV Theses, Dissertations, Professional Papers, and Capstones
Technetium (Tc) is the lightest of the radioactive elements and has no stable isotopes. Significant quantities of Tc are not naturally occurring on earth. However, technetium is found in high fission yield in nuclear reactors and produced for medical imaging. With its long half life, and high mobility in the environment make it of particular interest. To that end, the fundamental chemistry of Tc and Tc compounds is not as well understood compared to neighboring elements on the periodic table. Therefore, fundamental studies designed to better understand this transition metal, coupled with more targeted investigation at high temperature and pressure …
Development Of Co2 Laser-Heating For The Study Of Wide Band Gap Oxide Materials, Christian Matthew Childs
Development Of Co2 Laser-Heating For The Study Of Wide Band Gap Oxide Materials, Christian Matthew Childs
UNLV Theses, Dissertations, Professional Papers, and Capstones
The ability to access a vast region of the pressure-temperature landscape using energy density tuning enables exotic states of matter to be probed. A well documented method for such exploration, under static conditions, is the use of the laser-heated diamond anvil cell (LH-DAC), accessing a combination of high pressure (>300 GPa) and high temperature (>5000 K). This thesis presents our development of direct CO2 laser heating techniques to study a series of wide band gap insulators, La2Sn2O7, ZrO2, and CeO2, under high pressure conditions. The lasing frequency of CO2 lasers is such that these wide band gap materials …
On-Chip Terahertz Modulation And Emission With Integrated Graphene Junctions, Joshua O. Island, Peter Kissin, Jacob Schalch, Xiaomeng Cui, Sheikh Rubaiat Ui Haque, Alex Potts, Takashi Taniguchi, Kanji Watanabe, Richard D. Averitt, Andrea F. Young
On-Chip Terahertz Modulation And Emission With Integrated Graphene Junctions, Joshua O. Island, Peter Kissin, Jacob Schalch, Xiaomeng Cui, Sheikh Rubaiat Ui Haque, Alex Potts, Takashi Taniguchi, Kanji Watanabe, Richard D. Averitt, Andrea F. Young
Physics & Astronomy Faculty Research
The efficient modulation and control of ultrafast signals on-chip is of central importance in terahertz (THz) communications and a promis- ing route toward sub-diffraction limit THz spectroscopy. Two-dimensional (2D) materials may provide a platform for these endeavors. We explore this potential, integrating high-quality graphene p–n junctions within two types of planar transmission line circuits to modulate and emit picosecond pulses. In a coplanar strip line geometry, we demonstrate the electrical modulation of THz signal transmission by 95%. In a Goubau waveguide geometry, we achieve complete gate-tunable control over THz emission from a photoexcited graphene junction. These studies inform the development …
Vibration Overtone Hyperpolarizability Measured For H2, Rachel M. Ellis, David P. Shelton
Vibration Overtone Hyperpolarizability Measured For H2, Rachel M. Ellis, David P. Shelton
Physics & Astronomy Faculty Research
The second hyperpolarizability (γ) of the H2 molecule was measured by gas-phase electric field induced second harmonic generation at the frequencies of the one-photon resonance for the 3–0 Q(J) overtone transitions (v, J = 0, J → 3, J for J = 0, 1, 2, and 3). The magnitude of the resonant contribution to γ was measured with 2% accuracy using the previously determined non-resonant γ for calibration. Pressure broadening and frequency shift for the transitions were also measured. A theoretical expression for the resonant vibrational γ contribution in terms of transition polarizabilities is compared to the observations. The measured …
Superconductivity In Compression-Shear Deformed Diamond, Chang Liu, Xianqi Song, Quan Li, Yanming Ma, Changfeng Chen
Superconductivity In Compression-Shear Deformed Diamond, Chang Liu, Xianqi Song, Quan Li, Yanming Ma, Changfeng Chen
Physics & Astronomy Faculty Research
Diamond is a prototypical ultrawide band gap semiconductor, but turns into a superconductor with a critical temperature Tc≈4 K near 3% boron doping [E. A. Ekimov et al., Nature (London) 428, 542 (2004)]. Here we unveil a surprising new route to superconductivity in undoped diamond by compression-shear deformation that induces increasing metallization and lattice softening with rising strain, producing phonon mediated Tc up to 2.4–12.4 K for a wide range of Coulomb pseudopotential μ∗=0.15–0.05. This finding raises intriguing prospects of generating robust superconductivity in strained diamond crystal, showcasing a distinct and hitherto little explored approach to driving materials into superconducting …
The Breakup Of A Helium Cluster After Removing Attractive Interaction Among A Significant Number Of Atoms In The Cluster, Tao Pang
Physics & Astronomy Faculty Research
The breakup of a quantum liquid droplet is examined through a 4He cluster by removing the attractive tail in the interaction between some of the atoms in the system with the diffusion quantum Monte Carlo simulation. The ground-state energy, kinetic energy, cluster size, and density profile of the cluster are evaluated against the percentage of the atoms without the attractive tail. The condition for the cluster to lose its ability to form a quantum liquid droplet at zero temperature is found and analyzed. The cluster is no longer able to form a quantum liquid droplet when about two-thirds of pairs …
High Dielectric Ternary Oxides From Crystal Structure Prediction And High-Throughput Screening, Jingyu Qu, David Zagaceta, Weiwei Zhang, Qiang Zhu
High Dielectric Ternary Oxides From Crystal Structure Prediction And High-Throughput Screening, Jingyu Qu, David Zagaceta, Weiwei Zhang, Qiang Zhu
Physics & Astronomy Faculty Research
The development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both high dielectric constants and large band gaps. Most previous researches on high dielectrics were limited to already known materials. In this study, we conducted an extensive search for high dielectrics over a set of ternary oxides by combining crystal structure prediction and density functional perturbation theory calculations. From this search, we adopted multiple stage screening to identify 441 new low-energy high dielectric materials. Among these materials, …
Pair-A-Dice Lost: Experiments In Dice Control, Robert H. Scott Iii, Donald R. Smith
Pair-A-Dice Lost: Experiments In Dice Control, Robert H. Scott Iii, Donald R. Smith
UNLV Gaming Research & Review Journal
This paper presents our findings from experiments designed to test whether we could use a custom-made dice throwing machine applying common dice control methods to produce dice rolls that differ from random. In earlier research we calculated the percentages of control a craps player needs to break even or beat the house (Smith and Scott, 2018). Using the most common practices of dice control in craps, we established how dice should be configured (i.e., set) and thrown to achieve certain outcomes such as not rolling a seven in the point cycle. We decided to run experiments to see if a …
Author Correction: Closing The Nuclear Fuel Cycle With A Simplified Minor Actinide Lanthanide Separation Process (Alsep) And Additive Manufacturing, Artem V. Gelis, Peter Kozak, Andrew T. Breshears, M. Alex Brown, Cari Launiere, Emily L. Campbell, Gabriel B. Hall, Tatiana G. Levitskaia, Vanessa E. Holfeltz, Gregg J. Lumetta
Author Correction: Closing The Nuclear Fuel Cycle With A Simplified Minor Actinide Lanthanide Separation Process (Alsep) And Additive Manufacturing, Artem V. Gelis, Peter Kozak, Andrew T. Breshears, M. Alex Brown, Cari Launiere, Emily L. Campbell, Gabriel B. Hall, Tatiana G. Levitskaia, Vanessa E. Holfeltz, Gregg J. Lumetta
Chemistry and Biochemistry Faculty Research
No abstract provided.
Buckling Of Blue Phosphorus Nanotubes Under Axial Compression: Insights From Molecular Dynamics Simulations, Shiping Jiang, Huiling Wu, Liangzhi Kou, Chun Tang, Chengyuan Wang, Changfeng Chen
Buckling Of Blue Phosphorus Nanotubes Under Axial Compression: Insights From Molecular Dynamics Simulations, Shiping Jiang, Huiling Wu, Liangzhi Kou, Chun Tang, Chengyuan Wang, Changfeng Chen
Physics & Astronomy Faculty Research
We report on mechanical properties of blue phosphorus nanotubes (BluePNTs) from systematic molecular dynamics simulations, adopting a Stillinger-Weber potential with parameters determined by fitting to energetic and structural data from first-principles calculations. Our results corroborate the previously reported bending poison effect and size-dependent buckling behaviors. Under axial compression, current simulations predict a shell-to-column buckling mode transition for BluePNTs with increasing aspect ratios; further compression of BluePNTs with large aspect ratios results in a column-to-shell buckling mode transition. Associated critical buckling strains can be described by the continuum mechanics theory. We also simulated buckling behavior of black phosphorus nanotubes (BlackPNTs) and …
First-Principles Study Of High-Pressure Phase Stability And Superconductivity Of Bi4i4, Shiyu Deng, Xianqi Song, Quan Li, Yu Xie, Changfeng Chen, Yanming Ma
First-Principles Study Of High-Pressure Phase Stability And Superconductivity Of Bi4i4, Shiyu Deng, Xianqi Song, Quan Li, Yu Xie, Changfeng Chen, Yanming Ma
Physics & Astronomy Faculty Research
Bismuth iodide Bi4I4 exhibits intricate crystal structures and topological insulating states that are highly susceptible to influence by environments, making its physical properties highly tunable by external conditions. In this work, we study the evolution of structural and electronic properties of Bi4I4 at high pressure using an advanced structure search method in conjunction with first-principles calculations. Our results indicate that the most stable ambient-pressure monoclinic α−Bi4I4 phase in C2/m symmetry transforms to a trigonal P31c structure (ɛ−Bi4I4) at 8.4 GPa, then to a tetragonal P4/mmm structure (ζ−Bi4I4) above 16.6 GPa. In contrast to the semiconducting nature of ambient-pressure Bi4I4, the …
Pressure Driven Electronic Band Gap Engineering In Tin(Iv)-O,N Compounds, Daniel Thomas Sneed
Pressure Driven Electronic Band Gap Engineering In Tin(Iv)-O,N Compounds, Daniel Thomas Sneed
UNLV Theses, Dissertations, Professional Papers, and Capstones
The intrinsic link between long-range order, coordination geometry, and the electronic properties of a system must be understood in order to tailor function-specific materials. Although material properties are typically tailored using chemical dopants, such methods can cause irreversible changes to the structure, limiting the range of functionality. The application of high pressure may provide an alternative “clean” method to tune the electronic properties of semiconducting materials by tailoring their defect density and structure.
We have explored a number of optoelectronic relevant materials with promising characteristics, specifically Sn-(O,N) compounds which have been predicted to undergo pressure-mediated opening of their optical band …
Smooth Flow In Diamond: Atomistic Ductility And Electronic Conductivity, Chang Liu, Xianqi Song, Quan Li, Yanming Ma, Changfeng Chen
Smooth Flow In Diamond: Atomistic Ductility And Electronic Conductivity, Chang Liu, Xianqi Song, Quan Li, Yanming Ma, Changfeng Chen
Physics & Astronomy Faculty Research
Diamond is the quintessential superhard material widely known for its stiff and brittle nature and large electronic band gap. In stark contrast to these established benchmarks, our first-principles studies unveil surprising intrinsic structural ductility and electronic conductivity in diamond under coexisting large shear and compressive strains. These complex loading conditions impede brittle fracture modes and promote atomistic ductility, triggering rare smooth plastic flow in the normally rigid diamond crystal. This extraordinary structural change induces a concomitant band gap closure, enabling smooth charge flow in deformation created conducting channels. These startling soft-and-conducting modes reveal unprecedented fundamental characteristics of diamond, with profound …