arXiv subjects

Hongbin Zhang

Publications and source records attributed to Hongbin Zhang.

At least 91 records · Page 5Linked to original sources

arXiv2022

A study on rare-earth Laves phases for magnetocaloric liquefaction of hydrogen

We are witnessing a great transition towards a society powered by renewable energies to meet the ever-stringent climate target. Hydrogen, as an energy carrier, will play a key role in building a climate-neutral society. Although liquid hydrogen is essential for hydrogen storage and transportation, liquefying hydrogen is costly with the conventional methods based on Joule-Thomas effect. As an emerging technology which is potentially more efficient, magnetocaloric hydrogen liquefaction is a "game-changer". In this work, we have investigated the rare-earth-based Laves phases ${\rm R}Al_2$ and ${\rm R}Ni_2$ for magnetocaloric hydrogen liquefaction. We have noticed an unaddressed feature that the magnetocaloric effect of second-order magnetocaloric materials can become "giant" near the hydrogen boiling point. This feature indicates strong correlations, down to the boiling point of hydrogen, among the three important quantities of the magnetocaloric effect: the maximum magnetic entropy change $ΔS_{m}^{max}$, the maximum adiabatic temperature change $ΔT_{ad}^{max}$, and the Curie temperature $T_C$. Via a comprehensive literature review, we interpret the correlations for a rare-earth intermetallic series as two trends: (1) $ΔS_{m}^{max}$ increases with decreasing $T_C$; (2) $ΔT_{ad}^{max}$ decreases near room temperature with decreasing $T_C$ but increases at cryogenic temperatures. Moreover, we have developed a mean-field approach to describe these two trends theoretically. The dependence of $ΔS_{m}^{max}$ and $ΔT_{ad}^{max}$ on $T_C$ revealed in this work helps us quickly anticipate the magnetocaloric performance of rare-earth-based compounds, guiding material design and accelerating the discoveries of magnetocaloric materials for hydrogen liquefaction.

cond-mat.mtrl-sci↗

arXiv2022

Inferring random change point from left-censored longitudinal data by segmented mechanistic nonlinear models, with application in HIV surveillance study

The primary goal of public health efforts to control HIV epidemics is to diagnose and treat people with HIV infection as soon as possible after seroconversion. The timing of initiation of antiretroviral therapy (ART) treatment after HIV diagnosis is, therefore, a critical population-level indicator that can be used to measure the effectiveness of public health programs and policies at local and national levels. However, population-based data on ART initiation are unavailable because ART initiation and prescription are typically measured indirectly by public health departments (e.g., with viral suppression as a proxy). In this paper, we present a random change-point model to infer the time of ART initiation utilizing routinely reported individual-level HIV viral load from an HIV surveillance system. To deal with the left-censoring and the nonlinear trajectory of viral load data, we formulate a flexible segmented nonlinear mixed effects model and propose a Stochastic version of EM (StEM) algorithm, coupled with a Gibbs sampler for the inference. We apply the method to a random subset of HIV surveillance data to infer the timing of ART initiation since diagnosis and to gain additional insights into the viral load dynamics. Simulation studies are also performed to evaluate the properties of the proposed method.

stat.ME↗

arXiv2022

High-throughput screening of Half-antiperovskites with a stacked kagome lattice

Half-antiperovskites (HAPs) are a class of materials consisting of stacked kagome lattices and thus host exotic magnetic and electronic states. We perform high-throughput calculations based on density functional theory (DFT) and atomistic spin dynamics (ASD) simulations to predict stable magnetic HAPs M$_3$X$_2$Z$_2$ (M = Cr, Mn, Fe, Co, and Ni; X is one of the elements from Li to Bi except noble gases and 4$f$ rare-earth metals; Z = S, Se, and Te), with both thermodynamical and mechanical stabilities evaluated. Additionally, the magnetic ground states are obtained by utilizing DFT calculations combined with the ASD simulations. The existing spin frustration in an AFM kagome lattice manifests as competing behavior of the in-plane FM and AFM couplings. For a total number of 930 HAP compositions considered, we have found 23 compounds that are stabilized at non-collinear antiferromagnetic (AFM) state and 11 compounds that possess ferromagnetic (FM) order.

cond-mat.mtrl-sci↗

arXiv2022

Tunable anomalous Hall and Nernst effects in MM'X compounds

Based on first-principles calculations, the anomalous Hall (AHC) and anomalous Nernst conductivities (ANC) of the XMnP (X=Ti, Zr, Hf) compounds were evaluated, and the possibility to tailor such properties by changing the magnetization directions was also investigated. We observed that nodal lines and small gap areas consist the dominant contributions to AHC and ANC, where the significant variations in AHC and ANC when altering the magnetization direction originate from the whole Brillouin zone. Our studies gave a promising clue on engineering magnetic intermetallic compounds for tunable transverse thermoelectric applications.

cond-mat.mtrl-sci↗

arXiv2022

MNL-Bandits under Inventory and Limited Switches Constraints

Optimizing the assortment of products to display to customers is a key to increasing revenue for both offline and online retailers. To trade-off between exploring customers' preference and exploiting customers' choices learned from data, in this paper, by adopting the Multi-Nomial Logit (MNL) choice model to capture customers' choices over products, we study the problem of optimizing assortments over a planning horizon $T$ for maximizing the profit of the retailer. To make the problem setting more practical, we consider both the inventory constraint and the limited switches constraint, where the retailer cannot use up the resource inventory before time $T$ and is forbidden to switch the assortment shown to customers too many times. Such a setting suits the case when an online retailer wants to dynamically optimize the assortment selection for a population of customers. We develop an efficient UCB-like algorithm to optimize the assortments while learning customers' choices from data. We prove that our algorithm can achieve a sub-linear regret bound $\tilde{O}\left(T^{1-α/2}\right)$ if $O(T^α)$ switches are allowed. %, and our regret bound is optimal with respect to $T$. Extensive numerical experiments show that our algorithm outperforms baselines and the gap between our algorithm's performance and the theoretical upper bound is small.

cs.LG↗

arXiv2022

Quantitative Evaluation of Common Cause Failures in High Safety-significant Safety-related Digital Instrumentation and Control Systems in Nuclear Power Plants

Digital instrumentation and control (DIC) systems at nuclear power plants (NPPs) have many advantages over analog systems. They are proven to be more reliable, cheaper, and easier to maintain given obsolescence of analog components. However, they also pose new engineering and technical challenges, such as possibility of common cause failures (CCFs) unique to digital systems. This paper proposes a Platform for Risk Assessment of DIC (PRADIC) that is developed by Idaho National Laboratory (INL). A methodology for evaluation of software CCFs in high safety-significant safety-related DIC systems of NPPs was developed as part of the framework. The framework integrates three stages of a typical risk assessment, qualitative hazard analysis and quantitative reliability and consequence analyses. The quantified risks compared with respective acceptance criteria provide valuable insights for system architecture alternatives allowing design optimization in terms of risk reduction and cost savings. A comprehensive case study performed to demonstrate the framework capabilities is documented in this paper. Results show that the PRADIC is a powerful tool capable to identify potential digital-based CCFs, estimate their probabilities, and evaluate their impacts on system and plant safety.

eess.SY↗

arXiv2022

Thermodynamical and topological properties of metastable Fe3Sn

Combining experimental data, first-principles calculations, and Calphad assessment, thermodynamic and topological transport properties of the Fe-Sn system were investigated. Density functional theory (DFT) calculations were performed to evaluate the intermetallics' finite-temperature heat capacity (Cp). A consistent thermodynamic assessment of the Fe-Sn phase diagram was achieved by using the experimental and DFT results, together with all available data from previous publications. Hence, the metastable phase Fe3Sn was firstly introduced into the current metastable phase diagram, and corrected phase locations of Fe5Sn3 and Fe3Sn2 under the newly measured corrected temperature ranges. Furthermore, the anomalous Hall conductivity and anomalous Nernst conductivity of Fe3Sn were calculated, with magnetization directions and doping considered as perturbations to tune such transport properties. It was observed that the enhanced anomalous Hall and Nernst conductivities originate from the combination of nodal lines and small gap areas that can be tuned by doping Mn at Fe sites and varying magnetization direction

cond-mat.mtrl-sci↗

arXiv2022

Machine learning-enabled high-entropy alloy discovery

High-entropy alloys are solid solutions of multiple principal elements, capable of reaching composition and feature regimes inaccessible for dilute materials. Discovering those with valuable properties, however, relies on serendipity, as thermodynamic alloy design rules alone often fail in high-dimensional composition spaces. Here, we propose an active-learning strategy to accelerate the design of novel high-entropy Invar alloys in a practically infinite compositional space, based on very sparse data. Our approach works as a closed-loop, integrating machine learning with density-functional theory, thermodynamic calculations, and experiments. After processing and characterizing 17 new alloys (out of millions of possible compositions), we identified 2 high-entropy Invar alloys with extremely low thermal expansion coefficients around 2*10-6 K-1 at 300 K. Our study thus opens a new pathway for the fast and automated discovery of high-entropy alloys with optimal thermal, magnetic and electrical properties.

cond-mat.mtrl-sci↗

arXiv2022

The stable behavior of low thermal conductivity in 1T-sandwich structure with different components

Designing materials with low thermal conductivity (\k{appa}) is of demand for thermal protection, heat insulation, thermoelectricity, etc. In this paper, based on the start-of-art first-principles calculations, we propose a framework of a 1T-sandwich structure for designing materials with low \k{appa}. The 1T-sandwich structure is the same as the well-known transition metal dichalcogenide (TMD) but with light Carbon atoms in the middle plane. Using different atoms to fill the outer positions, a few novel two-dimensional materials are constructed as study cases, i.e., Mg2C, Janus MgBeC, Be2C, and Mo2C. With a systematic and comparative study, the \k{appa} are calculated to be 3.74, 8.26, 14.80, 5.13 W/mK, respectively. The consistent values indicate the stable behavior of low \k{appa} in the 1T-sandwich structure, being insensitive to the component. Our study would help design advanced functional materials with reliable heat transfer performance for practical applications, which reduces the influence of unavoidable impurities.

cond-mat.mtrl-sci↗

arXiv2022

The synergistic modulation of electronic and geometry structures leads to ultra-low thermal conductivity of graphene-like borides (g-B3X5, X=N, P, As)

The design of novel devices with specific technical interests through modulating structural properties and bonding characteristics promotes the vigorous development of materials informatics. Herein, we propose a synergy strategy of component reconstruction by combining geometric configuration and bonding characteristics. With the synergy strategy, we designed a novel two-dimensional (2D) graphene-like borides, e.g. g-B3N5, which possesses counter-intuitive ultra-low thermal conductivity of 21.08 W/mK despite the small atomic mass. The ultra-low thermal conductivity is attributed to the synergy effect of electronics and geometry on thermal transport due to the combining reconstruction of g-BN and nitrogene. With the synergy effect, the dominant acoustic branches are strongly softened, and the scattering absorption and Umklapp process are simultaneously suppressed. Thus, the thermal conductivity is significantly lowered. To verify the component reconstruction strategy, we further constructed g-B3P5 and g-B3As5, and uncovered the ultra-low thermal conductivity of 2.50 and 1.85 W/mK, respectively. The synergy effect and the designed ultra-low thermal conductivity materials with lightweight atomic mass cater to the demand for light development of momentum machinery and heat protection, such as aerospace vehicles, high-speed rail, automobiles.

cond-mat.mtrl-sci↗

arXiv2021

An Integrated Risk Assessment Process of Safety-Related Digital I&C Systems in Nuclear Power Plants

Upgrading the existing analog instrumentation and control (IC) systems to state-of-the-art digital IC (DIC) systems will greatly benefit existing light-water reactors (LWRs). However, the issue of software common cause failure (CCF) remains an obstacle in terms of qualification for digital technologies. Existing analyses of CCFs in I&C systems mainly focus on hardware failures. With the application and upgrading of new DIC systems, design flaws could cause software CCFs to become a potential threat to plant safety, considering that most redundancy designs use similar digital platforms or software in their operating and application systems. With complex multi-layer redundancy designs to meet the single failure criterion, these IC safety systems are of particular concern in U.S. Nuclear Regulatory Commission (NRC) licensing procedures. In Fiscal Year 2019, the Risk-Informed Systems Analysis (RISA) Pathway of the U.S. Department of Energy (DOE) Light Water Reactor Sustainability (LWRS) Program initiated a project to develop a risk assessment strategy for delivering a strong technical basis to support effective, licensable, and secure DIC technologies for digital upgrades and designs. An integrated risk assessment for the DIC (IRADIC) process was proposed for this strategy to identify potential key digital-induced failures, implement reliability analyses of related digital safety IC systems, and evaluate the unanalyzed sequences introduced by these failures (particularly software CCFs) at the plant level. This paper summarizes these RISA efforts in the risk analysis of safety-related DIC systems at Idaho National Laboratory.

eess.SY↗

arXiv2021

Spin Hall Conductivity and Anomalous Hall Conductivity in Full Heusler compounds

The spin Hall conductivity (SHC) and anomalous Hall conductivity (AHC) in more than 120 full Heusler compounds are calculated using density functional theory in a high-throughtput way. The electronic structures are mapped to the Wannier basis and the linear response theory is used to get the conductivity. Our results show that the mechanism under the SHC or AHC cannot be simply related to the valence electron numbers or atomic weights, is related to the very details of the electronic structure, which can only be obtained by calculations. A high throughput calculation is efficient to screen out the desired materials. According to our present results, Cu2CoSn, as well as Co2MnAl and Co2MnGa are candidates in spintronic materials regarding to their high SHC and AHC values, which can benefit the spin-torque-driven nanodevices.

cond-mat.mtrl-sci↗

arXiv2021

Novel Two-Dimensional Layered MSi$_2$N$_4$ (M = Mo, W): New Promising Thermal Management Materials

With the miniaturization and integration of nanoelectronic devices, efficient heat removal becomes a key factor affecting the reliable operation of the nanoelectronic device. With the high intrinsic thermal conductivity, good mechanical flexibility, and precisely controlled growth, two-dimensional (2D) materials are widely accepted as ideal candidates for thermal management materials. In this work, by solving the phonon Boltzmann transport equation (BTE) based on first-principles calculations, we comprehensively investigated the thermal conductivity of novel 2D layered MSi$_2$N$_4$ (M = Mo, W). Our results point to competitive thermal conductivities (162 W/mK) of monolayer MoSi$_2$N$_4$, which is around two times larger than that of WSi$_2$N$_4$ and seven times larger than that of silicene despite their similar non-planar structures. It is revealed that the high thermal conductivity arises mainly from its large group velocity and low anharmonicity. Our result suggests that MoSi$_2$N$_4$ could be a potential candidate for 2D thermal management materials.

cond-mat.mtrl-sci↗

arXiv2021

Giant anomalous Hall and anomalous Nernst Conductivities in Antiperovskites and their Tunability via Magnetic Fields

The anomalous Hall conductivity (AHC) and anomalous Nernst conductivity (ANC) are two prominent transport phenomena in ferromagnetic materials of a topological nature. Based on first-principles calculations, we evaluated the AHC and ANC of 35 cubic ferromagnetic antiperovskites (APVs) and observed giant AHC and ANC as large as 1128 S/cm and 6.27 AK-1m-1 for Co3LiN and Co3PtN, respectively. Detailed analysis reveals that the origin of giant ANC can be attributed to the occurrence of Weyl nodes near the Fermi energy, as demonstrated for Co3PtN. Interestingly, both the magnitude and sign of AHC and ANC can be tuned by changing the magnetization (M) directions, which could be applied to realize spin-caloritronics devices.

cond-mat.mtrl-sci↗

arXiv2021

Importance of dynamic lattice effects for crystal field excitations in quantum spin ice candidate Pr$_2$Zr$_2$O$_7$

Pr$_2$Zr$_2$O$_7$ is a pyrochlore quantum spin-ice candidate. Using Raman scattering spectroscopy we probe crystal electric field excitations of Pr$^{3+}$, and demonstrate the importance of their interactions with the lattice. We identify a vibronic interaction with a phonon that leads to a splitting of a doublet crystal field excitation at around 55~meV. We also probe a splitting of the non-Kramers ground state doublet of Pr$^{3+}$ by observing a double line of the excitations to the first excited singlet state $E^0_g \rightarrow A_{1g}$. We show that the splitting has a strong temperature dependence, with the doublet structure most prominent between 50~K and 100~K, and the weight of one of the components strongly decreases on cooling. We suggest a static or dynamic deviation of Pr$^{3+}$ from the position in the ideal crystal structure can be the origin of the effect, with the deviation strongly decreasing at low temperatures.

cond-mat.str-el↗

arXiv2021

Anomalously low thermal conductivity of two-dimensional GaP monolayers: A comparative study of the group GaX (X = N, P, As)

With the successful synthesis of the two-dimensional (2D) gallium nitride (GaN) in a planar honeycomb structure, the phonon transport properties of 2D GaN have been reported. However, it remains unclear for the thermal transport in Ga-based materials by substituting N to other elements in the same main group, which is of more broad applications. In this paper, based on first-principles calculations, we performed a comprehensive study on the phonon transport properties of 2D GaX (X = N, P, and As) with planar or buckled honeycomb structures. The thermal conductivity of GaP (1.52 Wm-1K-1) is found unexpectedly ultra-low, which is in sharp contrast to GaN and GaAs despite their similar honeycomb geometry structure. Based on PJTE theory, GaP and GaAs stabilize in buckling structure, different from the planar structure of GaN. Compared to GaN and GaAs, strong phonon-phonon scattering is found in GaP due to the strongest phonon anharmonicity. Given electronic structures, deep insight is gained into the phonon transport that the delocalization of electrons in GaP is restricted due to the buckling structure. Thus, non-bonding lone pair electrons of P atoms induce nonlinear electrostatic forces upon thermal agitation, leading to increased phonon anharmonicity in the lattice, thus reducing thermal conductivity. Our study offers a fundamental understanding of phonon transport in GaX monolayers with honeycomb structure, which will enrich future studies of nanoscale phonon transport in 2D materials

cond-mat.mtrl-sci↗

arXiv2021

Nuclear reaction measurements of 80.5 MeV/u 12C beam bombarding on C, W, Cu, Au, Pb targets

To get the energy spectrum distribution and cross-sections of emitted light charged particles and explore the nuclear reaction, a experiment of 80.5 MeV/u 12C beam bombarding on C, W, Cu, Au, Pb targets has been carried out at Institute of Modern Physics, Chinese Academy of Science. 30, 60 and 120 degree relative to the incident beam have been detected using three sets of telescope detectors. The results indicate that there is a tendency that heavier targets have larger double differential cross-sections and the emitted fragments are more likely to go forward. Besides, the decrease of cross-sections of fragments producing with the increasing emitted angles may follow some kind of pattern.

nucl-ex↗

arXiv2021

Enhanced anomalous Nernst effects in ferromagnetic materials driven by Weyl nodes

Based on high-throughput first-principles calculations, we evaluated the anomalous Hall and anomalous Nernst conductivities of 266 transition-metal-based ferromagnetic compounds. Detailed analysis based on the symmetries and Berry curvatures reveals that the origin of singular-like behaviour of anomalous Hall/Nernst conductivities can be mostly attributed to the appearance of Weyl nodes or nodal lines located in the proximity of the Fermi energy, which can be further tailored by external stimuli such as biaxial strains and magnetic fields. Moreover, such calculations are enabled by the automated construction of Wannier functions with a success rate of 92%, which paves the way to perform accurate high-throughput evaluation of the physical properties such as the transport properties using the Wannier interpolation

cond-mat.mtrl-sci↗