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At least 703 records · Page 39

Evaluation of a Gas Chromatograph-Differential Mobility Spectrometer for Potential Water Monitoring on the International Space Station

Environmental monitoring for manned spaceflight has long depended on archival sampling, which was sufficient for short missions. However, the longer mission durations aboard the International Space Station (ISS) have shown that enhanced, real-time monitoring capabilities are necessary in order to protect both the crewmembers and the spacecraft systems. Over the past several years, a number of real-time environmental monitors have been deployed on the ISS. Currently, volatile organic compounds (VOCs) in the station air are monitored by the Air Quality Monitor (AQM), a small, lightweight gas chromatograph-differential mobility spectrometer. For water monitoring, real-time monitors are used for total organic carbon (TOC) and biocide analysis. No information on the actual makeup of the TOC is provided presently, however. An improvement to the current state of environmental monitoring could be realized by modifying a single instrument to analyze both air and water. As the AQM currently provides quantitative, compound-specific information for VOCs in air samples, this instrument provides a logical starting point to evaluate the feasibility of this approach. The major hurdle for this effort lies in the liberation of the target analytes from the water matrix. In this presentation, we will discuss our recent studies, in which an electro-thermal vaporization unit has been interfaced with the AQM to analyze target VOCs at the concentrations at which they are routinely detected in archival water samples from the ISS. We will compare the results of these studies with those obtained from the instrumentation routinely used to analyze archival water samples.

Wallace, William T.↗

Physics-Based Limiter Redesign and Bit Performance Analysis at The Geysers

As part of a U.S. DOE Geothermal Technologies Office funding opportunity, Geysers Power Company, LLC (GPC), an indirect subsidiary of Calpine Corporation, partnered with Sandia National Labs, EGI at the University of Utah, and Texas A&M University to demonstrate increased drilling performance at The Geysers Geothermal Field. The performance target in the drilling demonstrations is at least a 25% improvement in rates of penetration, with increased footage on bottom for each bit coupled with increased bit life and time drilling. The project leverages advances in oil and gas drilling technologies including PDC bits, along with the physics-based limiter redesign techniques championed in drilling demonstrations conducted at the Utah FORGE geothermal site. The planned drilling demonstrations are being conducted as part of an existing drilling campaign intended to enhance reservoir utilization. The wells are typically drilled to the top of the reservoir with mud and then air-drilled to total depth (TD) through fractured zones at temperatures ≥ 450°F. A major goal of the project is to assess the effectiveness of implementing mechanical specific energy (MSE) and drilling dysfunction diagnosis and remediation in these challenging environments, as well as alternate rock reduction technologies. The first demonstration well has been completed, with 15 PDC bit runs in the 17.5”, 12.25” and 8.5” sections. Initial analysis shows ROP gains in all three sections, especially in the 17.5” and 12.25” sections, compared with conventional roller cone bit runs in the demonstration well and offset wells. However, in the 8.5” hole, wear and damage to the PDC bits resulted in relatively short bit runs. Analysis is underway to take advantage of the positive results and remediate the challenges. This paper provides updates on drilling activities conducted since the Phase 1 demonstration well at GDC-36 which was drilled from November 2023-January 2024. Additional analysis of the bit performance has been conducted. Furthermore, in subsequent wells drilled by GPC, PDC bits have been used extensively, building on the gains realized at GDC-36. GPC has continued to work with bit vendors to identify designs that last longer in the harsh, air-drilled 8.5” portions of the wells. Planning for the Phase 2 demonstration at Prati-44 is ongoing.

15 GEOTHERMAL ENERGY↗

Risk Analysis Virtual ENvironment

RAVEN has 3 major functionalities: 1. Provides a Graphical User Interface for the pre- and post-processing of the RELAP-7 input and output. 2. Provides the capability to model nuclear power plants control logic for the RELAP-7 code and dynamic control of the accident scenario evolution. This capability is based on a software structure that realizes a direct connection between the RELAP-7 solver engine (MOOSE) and a python environment where the variables describing the plant status are accessible in a scripting environment. RAVEN support the generation of the probabilistic scenario control by supplying a wide range of probability and cumulative distribution functions and their inverse functions. 3. Provides a general environment to perform probability risk analysis for RELAP-7, RELAP-5 and any generic MOOSE based applications. The probabilistic analysis is performed by sampling the input space of the coupled code parameters and it is enhanced by using modern artificial intelligence algorithms that accelerate the identification of the areas of major risk (in the input parameter space). This environment also provides a graphical visualization capability to analyze the outcomes. Among other approaches, the classical Monte Carlo and Latin Hypercube sampling algorithms are available. For the acceleration of the convergence of the sampling methodologies, Support Vector Machines, Bayesian regression, and collocation stochastic polynomials chaos are implemented. The same methodologies here described could be used to solve optimization and uncertainties propagation problems using the RAVEN framework.

Rabiti, Cristian↗

Computational studies of structural, energetic, and electronic properties of pure Pt and Mo and mixed Pt/Mo clusters: Comparative analysis of characteristics and trends

The added technological potential of bimetallic clusters and nanoparticles, as compared to their pure (i.e., one-component) counterparts, stems from the ability to further fine-tune their properties and, consequently, functionalities through a simultaneous use of the “knobs” of size and composition. The practical realization of this potential can be greatly advanced by the knowledge of the correlations and relationships between the various characteristics of bimetallic nanosystems on the one hand and those of their pure counterparts as well as pure constituent components on the other hand. Here, in this study, we present results of a density functional theory based study of pure Pt n and Mo n clusters aimed at revisiting and exploring further their structural, electronic, and energetic properties. These are then used as a basis for analysis and characterization of the results of calculations on two-component Pt n-m Mo m clusters. The analysis also includes establishing relationships between the properties of the Pt n-m Mo m clusters and those of their Pt n-m and Mo m components. One of the particularly intriguing findings suggested by the calculated data is a linear dependence of the average binding energy per atom in sets of Pt n-m Mo m clusters that have the same fixed number m of Mo atoms and different number n-m of Pt atoms on the fractional content (n-m)/n of Pt atoms. We derive an analytical model that establishes the fundamental basis for this linearity and expresses its parameters—the m-dependent slope and intercept—in terms of characteristic properties of the constituent components, such as the average binding energy per atom of Mo m and the average per-atom adsorption energy of the Pt atoms on Mo m . The conditions of validity and degree of robustness of this model and of the linear relationship predicted by it are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Portfolio Analysis of Renewable Energy Opportunities: Preprint

Time Warner Cable (TWC), now Charter Communications (CC), partnered with the National Renewable Energy Laboratory (NREL) to assess the technical and economic potential for solar photovoltaic (PV), wind, and ground-source heat-pump systems at 696 TWC facilities. NREL identified 306 sites where adding a renewable energy system would provide cost savings over the project life-cycle. In general, the top sites have some combination of high electricity rates ($0.16-$0.29/kWh), significant state incentives, and favorable net-metering policies. If all projects were implemented via third-party power purchase agreements, TWC/CC would save $37 million over 25 years and meet 10.5% of their energy consumption with renewable energy. This paper describes the portfolio screening methodology used to identify and prioritize renewable energy opportunities across the TWC sites, as well as a summary of the potential cost savings that may be realized by implementing these projects. This may provide a template for other companies interested in identifying and prioritizing renewable energy opportunities across a large number of geographically dispersed sites. Following this initial portfolio analysis, NREL will be conducting in-depth analysis of project development opportunities at ten sites and evaluating off-grid solutions that may enable carbon emission reduction and grid independence at select facilities.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Sensitivity analysis of ring-shaped slotted photonic crystal waveguides for mid-infrared refractive index sensing

In this paper, the sensitivity of slotted photonic crystal waveguides (SPCW) with triangular lattice pattern of ring-shaped holes is analyzed in order to realize highly refractive index (RI) sensor devices at mid-infrared wavelengths. The sensing principle is based on the shift of the transmission spectrum edge of these specific ring hole SPCW waveguides giving rise to reinforced light–matter interaction. The 3D simulation results applied to silicon waveguides on membrane show that this guide geometry leads to a very high sensitivity to variations in the ambient environment index, with very dependent trends on the opto-geometric factors of the waveguides. As a matter of example, a 720 nm wavelength position band edge shift is predicted, corresponding to a sensitivity of more than 1450 nm per refractive index unit with a device insertion loss level of − 3 dB.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Document analysis with neural net circuits

Document analysis is one of the main applications of machine vision today and offers great opportunities for neural net circuits. Despite more and more data processing with computers, the number of paper documents is still increasing rapidly. A fast translation of data from paper into electronic format is needed almost everywhere, and when done manually, this is a time consuming process. Markets range from small scanners for personal use to high-volume document analysis systems, such as address readers for the postal service or check processing systems for banks. A major concern with present systems is the accuracy of the automatic interpretation. Today's algorithms fail miserably when noise is present, when print quality is poor, or when the layout is complex. A common approach to circumvent these problems is to restrict the variations of the documents handled by a system. In our laboratory, we had the best luck with circuits implementing basic functions, such as convolutions, that can be used in many different algorithms. To illustrate the flexibility of this approach, three applications of the NET32K circuit are described in this short viewgraph presentation: locating address blocks, cleaning document images by removing noise, and locating areas of interest in personal checks to improve image compression. Several of the ideas realized in this circuit that were inspired by neural nets, such as analog computation with a low resolution, resulted in a chip that is well suited for real-world document analysis applications and that compares favorably with alternative, 'conventional' circuits.

Graf, Hans Peter↗

Enterprise: Exploration of Concepts, Perspectives and Implications for Systems Engineering

The purpose of this paper is to explore the concept of ‘enterprise’ in the context of Systems Engineering (SE). The term ‘enterprise’ has been used extensively to generally describe large complex entities that have an extensive scope of operations. However, a deeper examination of ‘enterprise’ significance for SE can provide insights as our challenges continue with increasingly complex, uncertain, ambiguous, and integrated entities struggling to thrive in the future. The paper explores three central topics. First, the concept of enterprise is introduced as a central aspect of the future focus for SE, as recognized in the INCOSE SE Vision 2035. Second, a more detailed examination of the enterprise concept is developed in relationship to SE. The thrust of this examination is to understand the nature and role of ‘enterprise’ across a broad spectrum of literature and knowledge, ultimately providing a more informed perspective of enterprise for SE. As part of this exploration, a bibliometric analysis of the term ‘enterprise’ is performed. This exploration extracts key themes (clusters) in the ‘enterprise’ literature. Third, challenges for further development and inculcation of ‘enterprise’ within the SE discipline and support for realization of the SE 2035 Vision are suggested. These challenges point out the need to ‘think differently’ about ‘enterprise’ within the SE context. ‘Enterprise’ is proposed as a central, albeit different, perspective for the SE discipline. Finally, the paper closes with a first–generation perspective for ‘enterprise’ in pursuit of the SE Vision 2035.

42 ENGINEERING↗

Anisotropic angular magnetoresistance and Fermi surface topology of the candidate novel topological metal Pd 3 Pb

In this paper, the recent realization of topological electronic states such as Dirac and Weyl fermions in real materials and their potential for future energy and electronics applications has motivated interest in the study of new forms of topological behavior embodied through new materials. Pd 3 Pb is one such candidate predicted recently to host unique topological features, including a dispersionless band near the Fermi level and triple nodal points hosting Dirac fermions and open Fermi arcs. Here, we report the crystal growth and electric transport properties of Pd 3 Pb. Our low field magnetoresistance measurements indicate an anisotropic Fermi surface. We found that Pd 3 Pb manifests a large transverse magnetoresistance, which reaches 650% at 1.8 K and 14 T, and pronounced Shubnikov-de Haas (SdH) oscillations. Preliminary analysis of the field dependence of the SdH oscillations points to the likelihood of nontrivial Berry phase in Pd 3 Pb. Further studies in high field limit are desirable to extend the realization of the topological properties of the predicted novel fermions in this material.

36 MATERIALS SCIENCE↗

Data for Sugar Accumulation Enhancement in Sorghum Stem is Associated with Reduced Reproductive Sink Strength and Increased Phloem Unloading Activity

Sweet sorghum has emerged as a promising source of bioenergy mainly due to its high biomass and high soluble sugar yield in stems. Studies have shown that loss-of-function Dry locus alleles have been selected during sweet sorghum domestication, and decapitation can further boost sugar accumulation in sweet sorghum, indicating that the potential for improving sugar yields is yet to be fully realized. To maximize sugar accumulation, it is essential to gain a better understanding of the mechanism underlying the massive accumulation of soluble sugars in sweet sorghum stems in addition to the Dry locus. We performed a transcriptomic analysis upon decapitation of near-isogenic lines for mutant (d, juicy stems, and green leaf midrib) and functional (D, dry stems and white leaf midrib) alleles at the Dry locus. Our analysis revealed that decapitation suppressed photosynthesis in leaves, but accelerated starch metabolic processes in stems. SbbHLH093 negatively correlates with sugar levels supported by genotypes (DD vs. dd), treatments (control vs. decapitation), and developmental stages post anthesis (3d vs.10d). D locus gene SbNAC074A and other programmed cell death-related genes were down regulated by decapitation, while sugar transporter-encoding gene SbSWEET1A was induced. Both SbSWEET1A and Invertase 5 were detected in phloem companion cells by RNA in situ assay. Loss of the SbbHLH093 homolog, AtbHLH093, in Arabidopsis led to a sugar accumulation increase. This study provides new insights into sugar accumulation enhancement in bioenergy crops, which can be potentially achieved by reducing reproductive sink strength and enhancing phloem unloading.

Transcriptomics↗

Resolving small signal measurements in experimental plasma environments using calibrated subtraction of noise signals

The performance of many diagnostic and control systems within fusion and other fields of research are often detrimentally affected by spurious noise signals. This is particularly true for those (such as radiation or particle detectors) working with very small signals. Common sources of radiated and conducted noise in experimental fusion environments include the plasma itself and instrumentation. The noise complicates data analysis, as illustrated by noise on signals measured with the heavy ion beam probe (HIBP) installed on the Madison Symmetric Torus. The noise is time-varying and often exceeds the secondary ion beam current (in contrast with previous applications). Analysis of the noise identifies the dominant source as photoelectric emission from the detectors induced by ultraviolet light from the plasma. This has led to the development of a calibrated subtraction technique, which largely removes the undesired temporal noise signals from data. The advantages of the technique for small signal measurement applications are demonstrated through improvements realized on HIBP fluctuation measurements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Forward modeling of Doppler velocity interferometer system for improved shockwave measurements

We report that when near-instantaneous shocks are recorded by using a Doppler velocity interferometer velocity interferometer system for any reflector (VISAR), they typically exceed the detector’s ability to react and “skipped fringes” result, where its visibility briefly reduces. Traditionally, replacing skipped fringes required guesswork in analysis, which increased arrival time errors. Second, the use of long but velocity-sensitive interferometer delays with fast detectors which can resolve the delay has traditionally been avoided because of the fear of confusing the arrival time signal. However, shorter delays produce smaller fringe phase shifts per velocity and, thus, can decrease velocity precision. We realize that while some loss of fringe information occurs at shock events, this is often just a partial loss and the residual fringe information can still hold valuable information. We describe a forward model (FM) of the interferometer action and detector blurring that assists with VISAR fringe analysis at skipping events: (1) more precise shock arrival times, (2) arrival time precision not limited by long delays, and (3) improved ghost subtraction, which improves accuracy over a broad time region. Lastly, we demonstrate the utility of a FM on National Ignition Facility and Laboratory for Laser Energetics Omega shots and discuss data process methods to increase the high time resolution of VISAR systems despite their limitations and complexities.

47 OTHER INSTRUMENTATION↗

The role of mode match in fiber cavities

We study and realize asymmetric fiber-based cavities with optimized mode match to achieve high reflectivity on resonance. This is especially important for mutually coupling two physical systems via light fields, e.g., in quantum hybrid systems. Our detailed theoretical and experimental analysis reveals that on resonance, the interference effect between the directly reflected non-modematched light and the light leaking back out of the cavity can lead to large unexpected losses due to the mode filtering of the incoupling fiber. Strong restrictions for the cavity design result out of this effect and we show that planar-concave cavities are clearly best suited. We validate our analytical model using numerical calculations and demonstrate an experimental realization of an asymmetric fiber Fabry-Pérot cavity with optimized parameters.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Improved Benchmarking of Cohesive Elements in Abaqus Standard for Predicting Disbond and Delamination in Composite Structures

Traditional approaches for aircraft certification require the assumption of an initial flaw condition, either represented as barely visible impact damage (BVID) or through inclusion of a Teflon insert to serve as surrogate damage. Based on the initial composite damage state, the structure must be shown to demonstrate structural durability and damage tolerance (DaDT) according to the following criteria: a. Damage displays no detrimental growth under cyclic loading b. The structure is able to sustain design limit load (DLL) Currently, the only available manner for validating structural performance is through test. Since damage can occur over a wide variety of areas within a structure, this approach has proven to be increasingly expensive and time consuming for composite airframes and acreage structure within the design-test-certification building block. A further complicating factor is the requirement to accurately capture the most critical damage morphologies as a starting condition. To understand the severity of the damage, it is either required to experimentally determine the most critical areas at tremendous expense or rely on legacy data of similar structural testing, which limits design space expansion. A preferred solution is to use advanced analysis to provide improved understanding of load margins for critical locations based on a wide variety of potential starting damage conditions. The standard industry approach for DaDT certification adheres to the use of the traditional virtual crack closure technique (VCCT) method. VCCT is generally a preferred method because it conforms to the current certification principles of damage from a known flaw, and when used correctly, can be effective at predicting delamination propagation under static and cyclic loading. The VCCT method requires the inclusion of an initial flaw in the finite element (FE) model requiring a-priori knowledge of the flaw location. This in turn requires a plethora of analysis cases to be examined to cover a reasonable span of potential damage states. Additionally, the VCCT approach requires node-to-node connectivity rendering it incompatible with the best practices and approaches for using continuum damage mechanics (CDM) based progressive damage and failure analysis (PDFA) tools within a typical FE solver. Alternatives to VCCT have emerged in the form of cohesive elements which utilize the cohesive zone model (CZM). Unlike VCCT which models linear elastic fracture mechanics, cohesive elements couples continuum and fracture based responses through the use of bilinear traction separation laws. These laws are defined based on a penalty stiffness, a cohesive strength, and a strain energy release rate. The approach can be mesh regularized with native cohesive elements within many FE solvers such as Abaqus and LS-DYNA. In Phase I of the NASA Advanced Composites Consortium (ACC) post-buckled stiffened panel with BVID, Strength and Life [1], the performance of cohesive elements were benchmarked in comparison to VCCT and LEFM solutions and showed good agreement using Abaqus explicit [2]. To realize savings on current and future programs, it is still necessary to close technical gaps related to the use of cohesive elements with Abaqus Standard. Within a program environment, standard finite element analysis is the preferred analytical capability for quasi-static loading as it eliminates uncertainty due to oscillatory behavior commonly seen with explicit analysis. This oscillatory behavior creates difficulties in writing margins of safety based on the analysis. The use of negative tangent stiffness material models complicates convergence which typically requires the use of numerical controls such as viscous damping to overcome. To date, there has not been a comprehensive study on how to establish best practices for cohesive element convergence for predictive capability within the Abaqus implicit solver. In pursuit of these goals, under the NASA ACC program, several numerical benchmark problems were proposed including pure mode I (double cantilevered beam – DCB), pure mode II (end notch flexure – ENF), and symmetric/unsymmetric evolving mixed mode (single leg bend – SLB). This paper focuses on the use of cohesive elements to model the delamination through the use of CZM. Specifically, finite element models for the DCB, ENF, symmetric SLB, and unsymmetric SLB, are developed and various solution controls for convergence are studied to develop a best practice. Once the best practice has been developed, the predictive capability of the objective CZM model is used to analyze the hat pull-off strength of a standard hat stiffened configuration under various loading conditions.

Abaqus↗

Polynomial Chaos Surrogate Construction for Random Fields with Parametric Uncertainty

Engineering and applied science rely on computational experiments to rigorously study physical systems. The mathematical models used to probe these systems are highly complex, and sampling-intensive studies often require prohibitively many simulations for acceptable accuracy. Surrogate models provide a means of circumventing the high computational expense of sampling such complex models. In particular, polynomial chaos expansions (PCEs) have been successfully used for uncertainty quantification studies of deterministic models where the dominant source of uncertainty is parametric. We discuss an extension to conventional PCE surrogate modeling to enable surrogate construction for stochastic computational models that have intrinsic noise in addition to parametric uncertainty. We develop a PCE surrogate on a joint space of intrinsic and parametric uncertainty, enabled by Rosenblatt transformations, which are evaluated via kernel density estimation of the associated conditional cumulative distributions. Furthermore, we extend the construction to random field data via the Karhunen–Loève expansion. We then take advantage of closed-form solutions for computing PCE Sobol indices to perform a global sensitivity analysis of the model which quantifies the intrinsic noise contribution to the overall model output variance. Additionally, the resulting joint PCE is generative in the sense that it allows generating random realizations at any input parameter setting that are statistically approximately equivalent to realizations from the underlying stochastic model. The method is demonstrated on a chemical catalysis example model and a synthetic example controlled by a parameter that enables a switch from unimodal to bimodal response distributions.

97 MATHEMATICS AND COMPUTING↗

Analysis of chemical warfare agents by gas chromatography-mass spectrometry: methods for their direct detection and derivatization approaches for the analysis of their degradation products

Abstract Chemical warfare agents (CWAs) are unarguably one of the most feared toxic substances produced by mankind. Their inception in conventional warfare can be traced as far back as the Middle Ages but their full breakthrough as central players in bellic conflicts was not realized until World War I. Since then, more modern CWAs along with efficient methods for their manufacture have emerged and violently shaped the way modern warfare and diplomatic relations are conducted. Owing to their mass destruction ability, counter methods to mitigate their impact appeared almost immediately on par with their development. These efforts have focused on their efficient destruction, development of medical countermeasures and their detection by modern analytical chemistry methods. The following review seeks to provide the reader with a broad introduction on their direct detection by gas chromatography-mass spectrometry (GC-MS) and the various sample derivatization methods available for the analysis of their degradation products. The review concentrates on three of the main CWA classes and includes the nerve agents, the blistering agents and lastly, the incapacitating agents. Each section begins with a brief introduction of the CWA along with discussions of reports dealing with their detection in the intact form by GC-MS. Furthermore, as products arising from their degradation carry as much importance as the agents themselves in the field of forensic analysis, the available derivatization methods of these species are presented for each CWA highlighting some examples from our lab in the Forensic Science Center at the Lawrence Livermore National Laboratory.

Valdez, Carlos A.↗

Cosmic shear cosmology beyond two-point statistics: a combined peak count and correlation function analysis of DES-Y1

ABSTRACT We constrain cosmological parameters from a joint cosmic shear analysis of peak-counts and the two-point shear correlation functions, as measured from the Dark Energy Survey (DES-Y1). We find the structure growth parameter $S_8\equiv \sigma _8\sqrt{\Omega _{\rm m}/0.3} = 0.766^{+0.033}_{-0.038}$ which, at 4.8 per cent precision, provides one of the tightest constraints on S8 from the DES-Y1 weak lensing data. In our simulation-based method we determine the expected DES-Y1 peak-count signal for a range of cosmologies sampled in four w cold dark matter parameters (Ωm, σ8, h, w0). We also determine the joint covariance matrix with over 1000 realizations at our fiducial cosmology. With mock DES-Y1 data we calibrate the impact of photometric redshift and shear calibration uncertainty on the peak-count, marginalizing over these uncertainties in our cosmological analysis. Using dedicated training samples we show that our measurements are unaffected by mass resolution limits in the simulation, and that our constraints are robust against uncertainty in the effect of baryon feedback. Accurate modelling for the impact of intrinsic alignments on the tomographic peak-count remains a challenge, currently limiting our exploitation of cross-correlated peak counts between high and low redshift bins. We demonstrate that once calibrated, a fully tomographic joint peak-count and correlation functions analysis has the potential to reach a 3 per cent precision on S8 for DES-Y1. Our methodology can be adopted to model any statistic that is sensitive to the non-Gaussian information encoded in the shear field. In order to accelerate the development of these beyond-two-point cosmic shear studies, our simulations are made available to the community upon request.

Harnois-Déraps, Joachim↗

Topological crystalline insulator state with type-II Dirac fermions in transition metal dipnictides

The interplay between topology and crystalline symmetries in materials can lead to a variety of topological crystalline insulator (TCI) states. Despite significant effort towards their experimental realization, so far only Pb 1–x Sn x Te has been confirmed as a mirror-symmetry-protected TCI. In this work, based on first-principles calculations combined with a symmetry analysis, we identify a rotational-symmetry-protected TCI state in the transition metal dipnictide RX 2 family, where R = Ta or Nb and X = P, As, or Sb. Taking TaAs 2 as an exemplar system, we show that its low-energy band structure consists of two types of bulk nodal lines in the absence of spin-orbit coupling (SOC) effects. Turning on the SOC opens a continuous band gap in the energy spectrum and drives the system into a C 2 T -symmetry-protected TCI state. On the (010) surface, we show the presence of rotationalsymmetry- protected nontrivial Dirac cone states within a local bulk energy gap of ~300 meV. Interestingly, the Dirac cones have tilted energy dispersion, realizing a type-II Dirac fermion state in a topological crystalline insulator. Our results thus indicate that the TaAs 2 materials family provides an ideal setting for exploring the unique physics associated with type-II Dirac fermions in rotational-symmetry-protected TCIs.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗