arXiv subjects

Zhijun Wang

Publications and source records attributed to Zhijun Wang.

At least 109 records · Page 6Linked to original sources

arXiv2021

Revealing curvature and stochastic effects on grain growth kinetics: A thermodynamic perspective from the extremal principle

In the theoretical development of normal grain growth, the roles of "drift" (curvature effect) and "diffusion" (stochastic effect) have been an open question for many years. By coupling contributions of microstructure entropy and grain topological interactions with thermodynamic extremal principle (TEP), this letter extends the existing thermodynamic framework of grain growth. It not only explains the curvature and stochastic effects by thermodynamics but provides a new mean-field model for grain growth. Through thermodynamic modification, this new model can yield a high accuracy representation of existing ultra-large phase-field simulated results.

cond-mat.mtrl-sci↗

arXiv2021

Topological Materials Discovery from Crystal Symmetry

Topological materials discovery has evolved at a rapid pace over the past 15 years following the identification of the first nonmagnetic topological insulators (TIs), topological crystalline insulators (TCIs), and 3D topological semimetals (TSMs). Most recently, through complete analyses of symmetry-allowed band structures - including the theory of Topological Quantum Chemistry (TQC) - researchers have determined crystal-symmetry-enhanced Wilson-loop and complete symmetry-based indicators for nonmagnetic topological phases, leading to the discovery of higher-order TCIs and TSMs. The recent application of TQC and related methods to high-throughput materials discovery has revealed that over half of all of the known stoichiometric, solid-state, nonmagnetic materials are topological at the Fermi level, over 85% of the known stoichiometric materials host energetically isolated topological bands, and that just under $2/3$ of the energetically isolated bands in known materials carry the stable topology of a TI or TCI. In this Review, we survey topological electronic materials discovery in nonmagnetic crystalline solids from the prediction of the first 2D and 3D TIs to the recently introduced methods that have facilitated large-scale searches for topological materials. We also discuss future venues for the identification and manipulation of solid-state topological phases, including charge-density-wave compounds, magnetic materials, and 2D few-layer devices.

cond-mat.mtrl-sci↗

arXiv2021

Ultra strong and ductile eutectic high entropy alloy fabricated by selective laser melting

With important application prospects, eutectic high entropy alloys have received extensive attention for their excellent strength and ductility in a large temperature range. The excellent casting characteristics of eutectic high entropy alloys make it possible to achieve well manufacturability of selective laser melting. For the first time, we have achieved crack-free eutectic high entropy alloy fabricated by selective laser melting, which has excellent mechanical properties in a wide temperature range of -196 degrees Celsius~760 degrees Celsius due to ultra-fine eutectic lamellar spacing of 150 ~ 200nm and lamellar colony of 2 ~ 6 μm. Specifically, the room temperature tensile strength exceeds 1400MPa and the elongation is more than 20%, significantly improved compared with those manufactured by other techniques with lower cooling rate.

physics.app-ph↗

arXiv2021

Tilting behavior of lamellar ice tip during unidirectional freezing of aqueous solutions

Freezing of ice has been largely reported from many aspects, especially its complex pattern formation. Ice grown from liquid phase is usually characteristic of lamellar morphology which plays a significant role in various domains. However, tilted growth of ice via transition from coplanar to non-coplanar growth in directional solidification has been paid little attention in previous studies and there is misleading explanation of the formation of tilted lamellar ice. Here, we in-situ investigated the variations of tilting behavior of lamellar ice tip under different conditions within a single ice crystal with manipulated orientation via unidirectional freezing of aqueous solutions. It is found that tilted growth of ice tips is sensitive to pulling velocity and solute type. These experimental results reveal intrinsic tilted growth behavior of lamellar ice and enrich our understanding in pattern formation of ice.

cond-mat.soft↗

arXiv2021

Robust Weyl Semimetal and Pressure-induced Superconductivity in Quasi-One-Dimensional (NbSe4)2I

A search for the single material system that simultaneously exhibits topological phase and intrinsic superconductivity has been largely limited, although such a system is far more favorable especially for the quantum device applications. Except artificially engineered topological superconductivity in heterostructure systems, another alternative is to have superconductivity arising from the topological materials by pressure or other clean technology. Here, based on first-principles calculations, we first show that quasi-one-dimensional compound (NbSe4)2I represents a rare example of a chiral Weyl semimetal in which the set of symmetry-related Weyl points (WPs) exhibit the same chiral charge at a certain energy. The net chiral charge (NCC) of the below Fermi level EF (or a certain energy) can be tuned by pressure. In addition, a partial disorder induced by pressure accompanied with superconductivity emerges. Although amorphization of the iodine sub-lattice under high pressure, the one-dimensional NbSe4 chains in (NbSe4)2I remain intact and provide a superconducting channel in one dimension. Our combined theoretical and experimental research provide critical insight into a new phase of the one-dimensional system, in which distinctive phase transitions and correlated topological states emerge upon compression.

cond-mat.supr-con↗

arXiv2021

Application of topological quantum chemistry in electrides

The recently developed theory of topological quantum chemistry (TQC) has built a close connection between band representations in momentum space and orbital characters in real space. It provides an effective way to diagnose topological materials, leading to the discovery of lots of topological materials after the screening of all known nonmagnetic compounds. On the other hand, it can also efficiently reveal spacial orbital characters, including average charge centers and site-symmetry characters. By using TQC theory with the computed irreducible representations in the first-principles calculations, we demonstrate that the electrides with excess electrons serving as anions at vacancies can be well identified by analyzing band representations (BRs), which cannot be expressed as a sum of atomic-orbital-induced band representations (aBRs). In fact, the floating bands (formed by the excess electrons) belong to the BRs induced from the "pseudo-orbitals" centered at vacancies. In other words, the electrides are proved to be unconventional ionic crystals, where a set of occupied bands is not a sum of aBRs but necessarily contains a BR from vacancies. The TQC theory provides a promising avenue to pursue more electride candidates in ionic crystals.

cond-mat.mtrl-sci↗

arXiv2021

Discovery of Ĉ$_2$ rotation anomaly in topological crystalline insulator SrPb

Topological crystalline insulators (TCIs) are insulating electronic states with nontrivial topology protected by crystalline symmetries. Recently, theory has proposed new classes of TCIs protected by rotation symmetries Ĉ$_n$, which have surface rotation anomaly evading the fermion doubling theorem, i.e. n instead of 2n Dirac cones on the surface preserving the rotation symmetry. Here, we report the first realization of the Ĉ$_2$ rotation anomaly in a binary compound SrPb. Our first-principles calculations reveal two massless Dirac fermions protected by the combination of time-reversal symmetry T and Ĉ$_{2y}$ on the (010) surface. Using angle-resolved photoemission spectroscopy, we identify two Dirac surface states inside the bulk band gap of SrPb, confirming the Ĉ$_2$ rotation anomaly in the new classes of TCIs. The findings enrich the classification of topological phases, which pave the way for exploring exotic behaviour of the new classes of TCIs.

cond-mat.mtrl-sci↗

arXiv2021

Topological insulators in the NaCaBi family with large SOC gaps

By means of first-principles calculations and crystal structure searching techniques, we predict that a new NaCaBi family crystallized into the ZrBeSi-type structure (\ie $P6_{3}/mmc$) are strong topological insulators (STIs). Taking $P6_{3}/mmc$ NaCaBi as an example, the calculated band structure indicates that there is a band inversion between two opposite-parity bands at the $Γ$ point. In contrast to the well-known Bi$_2$Se$_3$ family, the band inversion in the NaCaBi family has already occured even without spin-orbit coupling (SOC), giving rise to a nodal ring surrounding $Γ$ in the $k_z=0$ plane (protected by $M_z$ symmetry). With time reversal symmetry $(\cal T)$ and inversion symmetry $(\cal I)$, the spinless nodal-line metallic phase protected by $[{\cal TI}]^2=1$ is the weak-SOC limit of the spinful topological insulating phase. Upon including SOC, the nodal ring is gapped, driving the system into a STI. Besides inversion symmetry, the nontrivial topology of NaCaBi can also be indicated by $\bar{6}$ symmetry. More surprisingly, the SOC-induced band gap in NaCaBi is about 0.34 eV, which is larger than the energy scale of room temperature. Four other compounds (KBaBi, KSrBi, RbBaBi and RbSrBi) in the family are stable at ambient pressure, both in thermodynamics and lattice dynamics, even though the gaps of them are smaller than that of NaCaBi. Thus, they provide good platforms to study topological states both in theory and experiments.

cond-mat.mtrl-sci↗

arXiv2021

High-throughput screening for Weyl Semimetals with S$_{4}$ Symmetry

Based on irreducible representations (or symmetry eigenvalues) and compatibility relations, a material can be predicted to be a topological/trivial insulator [satisfying compatibility relations] or a topological semimetal [violating compatibility relations]. However, Weyl semimetals usually go beyond this symmetry-based strategy. In other words, Weyl nodes could emerge in a material, no matter if its occupied bands satisfy compatibility relations, or if the symmetry indicators are zero. In this work, we propose a new topological invariant $χ$ for the systems with S$_4$ symmetry [i.e., the improper rotation S$_4$ ($\equiv$ IC$_{4z}$) is a proper four-fold rotation (C$_{4z}$) followed by inversion (I)], which can be used to diagnose the Weyl semimetal phase. Moreover, $χ$ can be easily computed through the one-dimensional Wilson-loop technique. By applying this method to the high-throughput screening in first-principles calculations, we predict a lot of Weyl semimetals in both nonmagnetic and magnetic compounds. Various interesting properties (e.g. magnetic frustration effects, superconductivity and spin-glass order, etc.) are found in predicted Weyl semimetals, which provide realistic platforms for future experimental study of the interplay between Weyl fermions and other exotic states.

cond-mat.mtrl-sci↗

arXiv2021

A Charge-Density-Wave Topological Semimetal

Topological physics and strong electron-electron correlations in quantum materials are typically studied independently. However, there have been rapid recent developments in quantum materials in which topological phase transitions emerge when the single-particle band structure is modified by strong interactions. We here demonstrate that the room-temperature phase of (TaSe$_4$)$_2$I is a Weyl semimetal with 24 pairs of Weyl nodes. Owing to its quasi-1D structure, (TaSe$_4$)$_2$I hosts an established CDW instability just below room temperature. Using X-ray diffraction, angle-resolved photoemission spectroscopy, and first-principles calculations, we find that the CDW in (TaSe$_4$)$_2$I couples the bulk Weyl points and opens a band gap. The correlation-driven topological phase transition in (TaSe$_4$)$_2$I provides a route towards observing condensed-matter realizations of axion electrodynamics in the gapped regime, topological chiral response effects in the semimetallic phase, and represents an avenue for exploring the interplay of correlations and topology in a solid-state material.

cond-mat.mtrl-sci↗

arXiv2021

Crossover from lamellar to spongy ice morphologies within a single ice crystal during unidirectional freezing of an aqueous solution

Ice growth from liquid phase has been extensively investigated in various conditions, especially for ice freely grown in undercooled water and aqueous solutions. Although unidirectional ice growth plays a significant role in sea ice and freeze casting, the detailed pattern formation of unidirectionally grown ice in an aqueous solution remains elusive. For the first time, we in situ proved a crossover from lamellar to spongy ice morphologies of a single ice crystal via unidirectional freezing of an aqueous solution. The spongy ice morphology originates from the intersect of tilted lamellar ice and is observed in a single ice crystal, which is intrinsically different from the competitive growth of bi-crystal composed of two differently orientated grains in directional solidification. These results provide a complete physical picture of unidirectionally grown ice from aqueous solution and are believed to promote our understanding of various pattern of ice in many relevant domains where pattern formation of ice crystal is vital.

cond-mat.mtrl-sci↗

arXiv2021

Fabrication and cold test of prototype of spatially periodic radio frequency quadrupole focusing linac

A 325 MHz aluminum prototype of a spatially periodic rf quadrupole focusing linac was developed at the Institute of Modern Physics, Chinese Academy of Sciences, as a promising candidate for the front end of a high-current linac. It consists of an alternating series of crossbar H-type drift tubes and rf quadrupole sections. Owing to its special geometry, cavity fabrication is a major hurdle for its engineering development and application. In this paper, we report the detailed mechanical design of this structure and describe its fabrication process, including machining, assembly, and inspection. The field distribution was measured by the bead-pull technique. The results show that the field errors of both the accelerating and focusing fields are within an acceptable range. A tuning scheme for this new structure is proposed and verified. The cold test process and results are presented in detail. The development of this prototype provides valuable guidance for the application of the spatially periodic rf quadrupole structure.

physics.acc-ph↗

arXiv2021

Irvsp: to obtain irreducible representations of electronic states in the VASP

We present an open-source program irvsp, to compute irreducible representations of electronic states for all 230 space groups with an interface to the Vienna ab-initio Simulation Package. This code is fed with plane-wave-based wavefunctions (e.g. WAVECAR) and space group operators (listed in OUTCAR), which are generated by the VASP package. This program computes the traces of matrix presentations and determines the corresponding irreducible representations for all energy bands and all the k-points in the three-dimensional Brillouin zone. It also works with spin-orbit coupling (SOC), i.e., for double groups. It is in particular useful to analyze energy bands, their connectivities, and band topology, after the establishment of the theory of topological quantum chemistry. Accordingly, the associated library - irrep_bcs.a - is developed, which can be easily linked to by other ab-initio packages. In addition, the program has been extended to orthogonal tight-binding (TB) Hamiltonians, e.g. electronic or phononic TB Hamiltonians. A sister program ir2tb is presented as well.

cond-mat.mtrl-sci↗

arXiv2021

Superconductivity and Charge Density Wave of CuIr2Te4 by Iodine Doping

Here we report a systematic investigation on the evolution of the structural and physical properties, including the charge density wave and superconductivity of the polycrystalline CuIr2Te4-xIx. X-ray diffraction results indicate that both of a and c lattice parameters increase linearly. The resistivity measurements indicate that the charge density wave is destabilized with slight x but reappears when x is large than 0.9. Meanwhile, the superconducting transition temperature enhances as x raises and reaches a maximum value of around 2.95 K for the optimal composition CuIr2Te3.9I0.1 followed by a slight decrease with higher iodine doping content. The specific heat jump for the optimal composition CuIr2Te3.9I0.1 is approximately 1.46, which is close to the Bardeen Cooper Schrieffer value which is 1.43, indicating it is a bulk superconductor. The results of thermodynamic heat capacity measurements under different magnetic fields, magnetization and magneto-transport measurements further suggest that CuIr2Te4-xIx bulks are type II superconductors. Finally, an electronic phase diagram for this CuIr2Te4-xIx system has been constructed. The present study provides a suitable material platform for further investigation of the interplay of the CDW and superconductivity.

cond-mat.supr-con↗

arXiv2020

The planar interface instability during freezing of a polymer solution: Diffusion-controlled or not?

Freezing of polymer solutions has been extensively investigated from many aspects, especially the complex pattern formation. The cell/dendrite micro-structures are believed to be in the type of diffusion-induced M-S instability. However, the presence of polymer as an impurity in water is significantly different from that of small ions. The quantitative transient investigation on directional freezing of polymer solutions remains lack due to some challenges. For the first time, we observed the planar instability behaviors during unidirectional freezing of a polymer solution together with a typical ionic solution with manipulated ice orientation, and their pattern formation of S/L interface morphology as a function of time in the transient planar instability process has been revealed and compared to each other. It is found with real-time observation that the polymer solution exhibits a global instability mode instead of a local instability mode that is common in ionic solution during planar instability. W-L model was applied to quantitatively address the variation of solute recoil of ionic/polymer solution. And it is found that the W-L model can only reproduce the solute recoil of ionic solution instead of polymer solution, which indicates the complex physics behind freezing of a polymer solution. The paper provides a spectacular contrast of directional freezing process between polymer solution and ionic solution and is believed to promote relevant investigations in terms of the theoretical approach to describing the freezing behavior of polymer solution.

cond-mat.soft↗

arXiv2020

Observation of quantum spin Hall states in Ta$_2$Pd$_3$Te$_5$

Two-dimensional topological insulators (2DTIs), which host the quantum spin Hall (QSH) effect, are one of the key materials in next-generation spintronic devices. To date, experimental evidence of the QSH effect has only been observed in a few materials, and thus, the search for new 2DTIs is at the forefront of physical and materials science. Here, we report experimental evidence of a 2DTI in the van der Waals material Ta$_2$Pd$_3$Te$_5$. First-principles calculations show that each monolayer of Ta$_2$Pd$_3$Te$_5$ is a 2DTI with weak interlayer interactions. Combined transport, angle-resolved photoemission spectroscopy, and scanning tunneling microscopy measurements confirm the existence of a band gap at the Fermi level and topological edge states inside the gap. These results demonstrate that Ta$_2$Pd$_3$Te$_5$ is a promising material for fabricating spintronic devices based on the QSH effect.

cond-mat.mtrl-sci↗

arXiv2020

Surface Charge Induced Dirac Band Splitting in a Charge Density Wave Material (TaSe4)2I

(TaSe4)2I, a quasi-one-dimensional (1D) crystal, shows a characteristic temperature-driven metal-insulator phase transition. Above the charge density wave (CDW) temperature Tc, (TaSe4)2I has been predicted to harbor a Weyl semimetal phase. Below Tc, it becomes an axion insulator. Here, we performed angle-resolved photoemission spectroscopy (ARPES) measurements on the (110) surface of (TaSe4)2I and observed two sets of Dirac-like energy bands in the first Brillion zone, which agree well with our first-principles calculations. Moreover, we found that each Dirac band exhibits an energy splitting of hundreds of meV under certain circumstances. In combination with core level measurements, our theoretical analysis showed that this Dirac band splitting is a result of surface charge polarization due to the loss of surface iodine atoms. Our findings here shed new light on the interplay between band topology and CDW order in Peierls compounds and will motivate more studies on topological properties of strongly correlated quasi-1D materials.

cond-mat.str-el↗

arXiv2020

In situ visualization of tip undercooling and lamellar microstructure evolution of sea ice with manipulated orientation

Sea ice growth with lamellar microstructure containing brine channels has been extensively investigated. However, the quantitative growth information of sea ice remains lack due to the uncontrolled crystalline orientation in previous investigations. For the first time, we in-situ observed the unidirectional growth of lamellar sea ice with well-manipulated ice crystal orientation and visualized tip undercooling of sea ice. A semi-empirical model was proposed to quantitatively address the variation of tip undercooling with growth velocity and salinity and compared with a very recent analytical model. With the real-time observation, interesting phenomena of doublon tip in cellular ice growth and growth direction shift of ice dendritic tip were discovered for the first time, which are attributed to the complex solutal diffusion and anisotropic interface kinetics in sea ice growth. The quantitative experiment provides a clear micro scenario of sea ice growth, and will promote relevant investigations of sea ice in terms of the theoretical approach to describing the diffusion field around faceted ice dendritic tip.

cond-mat.mtrl-sci↗