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SPECIAL TOPIC—Order tuning in disordered alloys

  

COVER ARTICLE

Kinetic simulation of phase diagram and phase transitions in NiCoCr multi-principal element alloy at high temperature and high pressure
XIONG Haozhi, WANG Yunjiang
2025, 74 (8): 086101. doi: 10.7498/aps.74.20250097
Abstract +
Understanding the phase stability and transformation kinetics of multi-principal element alloys (MPEAs) under extreme conditions is critical for optimizing their performance under extreme conditions such as high-temperature and high-pressure environment. In this work the high pressure-temperature (p-T) phase diagram and solid-liquid transition mechanism of an equiatomic NiCoCr alloy are investigated based on embedded atom method (EAM) potential, through advanced molecular dynamics (MD) simulation combined with enhanced sampling techniques. In order to overcome the timescale limitations of traditional MD in capturing phase transitions as rare events, a hybrid approach integrating well-tempered metadynamics (WTMetaD) and the on-the-fly probability-enhanced sampling with expanded ensembles is used in this work. Collective variables such as enthalpy per atom SH, and two-body entropy SS are used to explore the polymorphic states of the NiCoCr alloy. The crystallinity senv, potential energy U, and volume V are utilized to drive phase transitions, and sampling configurations are performed in the range of 1550–1750 K and 0–10 GPa by using multithermal-multibaric-multiumbrella simulation.Several key results about liquid-solid phase transition in NiCoCr alloy are obtained as follows.1) Phase diagram prediction. NiCoCr alloy exhibits a stable body-centered cubic (BCC) phase under high-pressure condition (e.g. 10 GPa) at elevated temperatures (up to 1750 K), rather than a face-centered cubic stable (FCC) phase at room temperature and ambient pressure. The solid-liquid coexistence line shifts upward with the increase of pressure, raising the melting temperature from ~1400 K (ambient pressure) to about 1750 K (over 10 GPa).2) Free energy landscape. The free energy curves corresponding to different thermodynamic conditions are obtained using reweighting techniques and block averaging methods, which reveal that the increase of pressure and decrease of temperature can reduce the free-energy difference ΔGL→BCC, while simultaneously increasing $ G_{ {\mathrm{BCC}} \to{\mathrm{L}}}^* $ required for melting. The combined effects of these changes enhance the stability of the BCC phase in NiCoCr under high-temperature and high-pressure condition.3) Activation parameters and kinetic mechanism. For the activation parameters of solid-liquid dynamic mechanics, $ S_{{\mathrm{L}} \to {\mathrm{BCC}}}^* $ of NiCoCr alloy decreases with the increase of temperature and the decrease of pressure ( from (–4.32 ± 0.16) J·mol–1·K–1 at 1550 K to (–6.71 ± 0.48) J·mol–1·K–1 at 1750 K, 0 GPa ), and |$ V_{{\mathrm{L}} \to {\mathrm{BCC}}}^* $| increases with temperature increasing and pressure decreasing ( from (–88.21 ± 2.57) Å3 at 0 GPa to (–26.09 ± 6.35) Å3 at 10 GPa, 1600 K). At constant temperature, increasing pressure lowers $S^* $ sensitivity to temperature change, whereas higher temperatures amplify pressure’s role in reducing |$ V_{{\mathrm{L}} \to {\mathrm{BCC}}}^* $|, the change of pressure has no significant effect on $ V_{{\mathrm{BCC}}\to {\mathrm{L}}}^* $.These results demonstrate that the synergistic effects of pressure and temperature on $S^* $ and $V^* $ dictate the phase stability and transformation kinetics of NiCoCr alloys under extreme conditions. The predicted p-T phase diagram and quantitative activation parameters provide critical ideas for designing MPEAs with tailored microstructures for high-pressure applications. Limitations of the EAM potential in describing magnetic interactions and non-equilibrium states are discussed, and the necessity of of future validation through first-principles calculations and high-pressure experiments is emphasized.

SPECIAL TOPIC—Order tuning in disordered alloys

  

EDITOR'S SUGGESTION

Computational simulation of atomic strain in body-centered cubic multi-principal element alloys
SONG Qianqian, ZHANG Bozhao, DING Jun
2025, 74 (8): 086102. doi: 10.7498/aps.74.20250128
Abstract +
Multi-principal element alloys (MPEAs), also known as high-entropy alloys (HEAs), are novel materials that have received significant attention due to their exceptional mechanical properties, thermal stability, and resistance to wear and corrosion. These alloys are typically composed of multiple principal elements in near-equal atomic proportions, forming solid solution phases such as face-centered cubic (FCC) or body-centered cubic (BCC) structures. Despite the promising applications, a more in-depth understanding of the atomic-level behavior, particularly, lattice distortion and atomic strain, is essential to better design and optimize these materials in extreme environments. This study focuses on systematically investigating the atomic-scale lattice distortion characteristics and their influence on atomic strain in three representative BCC-based MPEAs: TaWNbMo, TiZrNb, and CoFeNiTi. We utilize molecular dynamics (MD) simulations to explore the local atomic strain distributions in these alloys at various temperatures. Von Mises strain and volumetric strain are employed as key descriptors to quantify the atomic strain, providing a clear representation of how lattice distortion on an atomic scale influences the overall strain behavior. The study specifically addresses the effects of atomic radius differences, chemical short-range ordering, and temperature on the strain characteristics of the alloys. The results obtained indicate that an increase in lattice distortion corresponds to a broader distribution of von Mises strain and volumetric strain, with strain values significantly amplified. More precisely, alloys with larger atomic radius differences exhibit greater volumetric strain, reflecting the influence of atomic size disparity on strain distribution. Furthermore, the formation of chemical short-range order (CSRO) significantly mitigates lattice distortion and atomic strain. This finding highlights the importance of short-range atomic ordering in enhancing the stability of the alloy structures, thus potentially improving their mechanical properties. Temperature effects are also investigated, revealing that elevated temperature induces more intense atomic vibration, which in turn increases the atomic strain. The findings underscore the complex interplay between atomic-scale phenomena and macroscopic mechanical properties, offering new insights into the microscopic mechanical behavior of high-entropy alloys. This study contributes to a better understanding of the underlying mechanisms driving atomic strain and lattice distortion in MPEAs. The results provide valuable theoretical insights that can guide the design of high-performance alloys tailored for high-temperature and extreme environments. By addressing the key factors influencing atomic strain, such as atomic radius, chemical ordering, and temperature, this work lays the foundation for future research aimed at enhancing the mechanical performance of MPEAs in various industrial applications.

EDITOR'S SUGGESTION

Influence of B2S3 additive on [111]-oriented diamond crystal synthesized under high pressure condition
WANG Shuai, KANG Ruwei, LI Yong, XIAO Hongyu, WANG Ying, RAN Maowu, MA Hongan
2025, 74 (8): 080701. doi: 10.7498/aps.74.20250028
Abstract +
Diamond is a kind of extremely functional material, which is widely used in the fields of industry, science and technology, military defense, medical and health, jewelry, and others. However, its application in the semiconductor field is still limited, because its electrical transport performance has not yet met the requirements of semiconductor devices. In order to improve the electrical transport performance of diamond as much as possible, the synthesis of diamond single crystal is studied by adding B2S3 to the synthesis system using temperature gradient growth (TGG) method at a pressure of 6.5 GPa in this work. The growth rate of the synthesized diamond crystal decreases from 2.19 mg/h to 1.26 mg/h, indicating that the growth rate of diamond is dependent not only on the growth driving force, but also on the impurity element in the synthetic cavity. Additionally, with the increase of additive dosage, the color of the synthesized diamond crystal changes from yellow to baby blue . Raman measurement results indicate that the obtained diamond appears as a single sp3 hybrid phase without the sp3 hybrid graphite phase. However, the corresponding Raman characteristic peak of the as-grown diamond crystal is located at about 1331 cm–1 and tends to move towards low wave number. According to Fourier Transform Infrared Spectrometer (FTIR) measurement results, the absorption peaks at 1130 cm–1 and 1344 cm–1 are attributed to nitrogen defects. It is found that the nitrogen defect concentration of the synthesized diamond crystal decreases gradually from about 300×10–6 to 60×10–6. Furthermore, the electrical transport performance of the synthesized diamond is characterized by Hall effect measurement. Diamond has insulating properties due to the absence of any additives in the synthetic cavity. However, the results indicate that when B2S3 is introduced into the synthetic system as additive, there is almost no difference in carrier Hall mobility, but the difference in carrier concentration is as high as two orders of magnitude. Furthermore, the resistivity of the synthesized [111]-oriented diamond crystal decreases to 45.4 Ω·cm, due to the addition of B2S3 to the synthesis system. However, it is worth noting that the resistivity of the diamond crystal synthesized with 0.002 g B2S3 and Ti/Cu additives in the synthesis system drops sharply to 0.43 Ω·cm. Therefore, the nitrogen defects in diamond will have an important effect on its conductivity. It provides an important experimental basis for applying diamond to semiconductor field.

EDITOR'S SUGGESTION

Single-photon scattering under control of artificial gauge field
WANG Runting, WANG Xudong, MEI Feng, XIAO Liantuan, JIA Suotang
2025, 74 (8): 084205. doi: 10.7498/aps.74.20250021
Abstract +
The mechanism of controlling single-photon scattering in a hybrid system consisting of superconducting qubits coupled to a Su-Schrieffer-Heeger (SSH) topological photonic lattice is investigated under the influence of an artificial gauge field. This research is driven by the growing interest in the intersection between quantum optics and condensed matter physics, particularly in the field of topological quantum optics, where the robustness of photon transport against defects and impurities can be used for quantum information processing. To achieve this, a theoretical model, which incorporates the phase of the artificial gauge field into the coupling between superconducting qubits and the SSH photonic lattice, is developed in this work. The analytical expressions for the reflection and transmission amplitudes of single photons are derived by using the probability-amplitude method. The results show that the artificial gauge field can effectively control single photon scattering in both the upper energy band and the lower energy band of the SSH lattice, thereby enabling total transmission in the upper band and total reflection in the lower band. This band-dependent scattering behavior exhibits a high degree of symmetry with respect to the lattice momentum and energy bands. Importantly, the reflection coefficient can be made independent of the lattice coupling strength and dependent solely on the topological properties of the lattice. This finding suggests a robust method of detecting topological invariants in photonic lattices. Furthermore, our analysis is extended to various coupling configurations between superconducting qubits and the photonic lattice, highlighting the versatility of the artificial gauge field in manipulating photon transport. These findings not only provide new insights into the control of photon transport in topological photonic lattices, but also open the door to the development of novel quantum optical devices and robust quantum information processing platforms.

EDITOR'S SUGGESTION

A new magnetic phase transition above Morin temperature in DyFeO3
SU Haobin, ZHENG Shiyun, WANG Ning, ZHU Guofeng, JU Xuewei, HUANG Feng, CAO Yiming, WANG Xiangfeng
2025, 74 (8): 087801. doi: 10.7498/aps.74.20250005
Abstract +
Rare-earth orthoferrites (RFeO3) have received significant attention due to their intricate magnetic interactions and potential applications in ultrafast spintronic devices. Among them, DyFeO3 exhibits rich magnetic phase transitions driven by the interplay between Fe3+ and Dy3+ sublattices. Previous studies mainly focused on temperature-induced spin reorientation near the Morin temperature (TM~50 K), but there has been limited exploration of magnetic phase behavior under external fields above TM. This work aims to systematically investigate the temperature- and magnetic-field-dependent magneto-dynamic properties of a-cut DyFeO3 single crystals, with an emphasis on identifying novel phase transitions and elucidating the underlying mechanisms involving Fe3+-Dy3+ anisotropic exchange interactions. High-quality a-cut DyFeO3 single crystals are grown using the optical floating zone method and characterized by X-ray diffraction (XRD) and Laue diffraction. Time-domain terahertz spectroscopy (THz-TDS) coupled with a superconducting magnet (0–7 T, 1.6–300 K) is employed to probe the ferromagnetic resonance (FM) and antiferromagnetic resonance (AFMR) modes. By analyzing the frequency trends in the spectra, the response of internal magnetic moments to external stimuli can be inferred. In the zero magnetic field experiment, it is found that the temperature induced spin reorientation (Γ4Γ1) occurs at Morin temperature (~50 K) with temperature decreasing. A broadband electromagnetic absorption (0.45–0.9 THz) occurs below 4 K, which is attributed to electromagnons activated by broken inversion symmetry in the Dy3+ antiferromagnetic state. Above the Morin temperature, the absorption spectra of the sample are measured at constant temperatures (70, 77, 90, 100 K) and magnetic fields ranging from 0 to 7 T. The experimental results show that with the increase of magnetic field, a new magnetic phase transition occurs (Γ 4 Γ 24 Γ 2 Γ 24 Γ 2 ), and the critical magnetic field of the phase transition varies with temperature. The phase transitions arise from the competition between external magnetic fields and internal effective fields generated by anisotropic Fe3+-Dy3+ exchange. These findings contribute to the further understanding of the magnetoelectric effects in RFeO3 systems and provide a roadmap for using field-tunable phase transitions to design spin-based devices .

REVIEW

  

EDITOR'S SUGGESTION

Advances in single crystal growth methods for novel unconventional superconductor UTe2
XUE Ziwei, YUAN Dengpeng, TAN Shiyong
2025, 74 (8): 087401. doi: 10.7498/aps.74.20241778
Abstract +
Heavy fermion compound UTe2, as a recently discovered unconventional superconductor, has received significant attention due to its potential spin-triplet superconducting pairing, high-field re-entrant superconducting phases, and unique quantum critical characteristics. However, experimental results of this system show significant changes and discrepancies, primarily due to difference in sample quality. The key unresolved issues include whether the system exhibits multi-component superconducting order parameters, whether time-reversal symmetry is spontaneously broken, and whether multiple field-induced superconducting phases share a common origin. These unsolved issues hinder an in-depth understanding of the intrinsic superconducting pairing mechanism in the UTe2 system.This paper reviews recent advances in single-crystal growth methods for UTe2, including chemical vapor transport (CVT), Te-flux, molten salt flux (MSF), and molten salt flux liquid transport (MSFLT). We systematically analyze how growth conditions influence superconductivity and crystal quality. Although the CVT method was initially employed in UTe2 studies, the samples grown by this method exhibit poor quality and significant compositional inhomogeneity, even in individual samples. Consequently, the CVT method has been progressively supplanted by the recently developed MSF method. In contrast, the MSF method and MSFLT method yield high-quality UTe2 single crystals with Tc achieving a value as high as 2.1 K and residual resistivity ratio (RRR) reaching up to 1000; however, the sample sizes are smaller than those grown by the CVT and Te-flux methods. Notably, MSF-grown samples occasionally contain magnetic impurities such as U7Te12, so careful screening is required in the sample collection process. The MSFLT combines the advantages of CVT and MSF methods to grow high-quality UTe2 single crystals while producing larger sample sizes than MSF. Our research findings highlight the importance of optimizing growth parameters such as Te/U ratio, temperature gradient, and cooling rate. For instance, lower growth temperature and precise control of the Te/U ratio can significantly enhance Tc and sample quality. Several controversies have been identified regarding high-quality MSF and MSFLT samples, including clarifying the single-component nature of the superconducting order parameter and confirming the absence of time-reversal symmetry breaking in optimized samples.This review underscores the pivotal role of advanced single-crystal growth techniques in advancing the study of UTe2. Future research should focus on utilizing these high-quality UTe2 samples grown by MSF and MSFLT methods to accurately determine superconducting order parameters, elucidate mechanisms behind high-field re-entrant superconducting phases, and explore topological properties, such as potential Majorana fermions. These efforts will deepen our understanding of unconventional superconductivity, spin fluctuations, and quantum critical phenomena in the UTe2 system.

SPECIAL TOPIC—Precision spectroscopy of few-electron atoms and molecules

  

EDITOR'S SUGGESTION

Applications of B-spline method in precise calculation of structure of few-electron atoms
ZHANG Yonghui, SHI Tingyun, TANG Liyan
2025, 74 (8): 083101. doi: 10.7498/aps.74.20241728
Abstract +
The precise spectra of few-electron atoms plays a pivotal role in advancing fundamental physics, including the verification of quantum electrodynamics (QED) theory, the determination of the fine-structure constants, and the exploration of nuclear properties. With the rapid development of precision measurement techniques, the demand for atomic structure data has evolved from simply confirming existence to pursuing unprecedented accuracy. To meet the growing needs for precision spectroscopy experiments, we develop a series of high-precision theoretical methods based on B-spline basis sets, such as the non-relativistic configuration interaction (B-NRCI) method, the correlated B-spline basis functions (C-BSBFs) method, and the relativistic configuration interaction (B-RCI) method. These methods use the unique properties of B-spline functions, such as locality, completeness, and numerical stability, to accurately solve the Schrödinger and Dirac equations for few-electron atoms.Our methods yield significant results, particularly for helium and helium-like ions. Using these methods, we obtain accurate energies, polarizabilities, tune-out wavelengths, and magic wavelengths. Specifically, we achieve high-precision measurements of the energy spectra of helium, providing vital theoretical support for conducting related experimental researches. Additionally, we make high-precision theoretical predictions of tune-out wavelengths, paving the way for new tests of QED theory. Furthermore, we propose effective theoretical schemes to suppress Stark shifts, thereby facilitating high-precision spectroscopy experiments of heliumThe B-spline-basis methods reviewed in this paper prove exceptionally effective in high-precision calculations for few-electron atoms. These methods not only provide crucial theoretical support for precision spectroscopy experiments but also pave the new way for testing QED. Their ability to handle large-scale configuration interactions and incorporate relativistic and QED corrections makes them versatile tools for advancing atomic physics research. In the future, the high-precision theoretical methods based on B-spline basis sets are expected to be extended to cutting-edge fields, such as quantum state manipulation, determination of nuclear structure properties, formation of ultracold molecules, and exploration of new physics, thus continuously promoting the progress of precision measurement physics.

SPECIAL TOPIC—Correlated electron materials and scattering spectroscopy

  

EDITOR'S SUGGESTION

Research progress of resonant X-ray scattering of charge order in cuprate superconductors
CHAN Ying, YAN Yujie, WU Yuetong, WANG Qisi
2025, 74 (8): 087402. doi: 10.7498/aps.74.20241402
Abstract +
Unconventional superconductivity often competes or coexists with a variety of complex material states. In cuprate superconductors, there exist states including spin order, charge order, the pseudogap state, and the strange metal phase. A comprehensive understanding of their relationship is fundamental to establishing the mechanism of high-temperature superconductivity. Spin dynamics in cuprates has been extensively investigated using inelastic neutron scattering, but charge correlations remain far less understood. The latest development of resonant X-ray scattering (RXS) has been able to detect charge correlations with unprecedented sensitivity. A series of RXS studies have revealed that there universally exist the charge correlations in cuprate materials, which covers a wide range of the phase diagram. Resonant inelastic X-ray scattering (RIXS) experiments further show the dynamical behaviors of charge order. These findings highlight the important influence of charge correlations on the properties of cuprates. In this paper, we review the latest research progress in the charge order in cuprates by using RXS, with a particular emphasis on RIXS experiments. Our focus is placed on recent works on dynamical charge correlations at high temperatures as well as uniaxial strain tuning of charge order. We discuss topics including the underlying interactions, microscopic structure and symmetries, and the possible influence of charge order on both the superconducting and normal states.

EDITOR'S SUGGESTION

Laser trapping and manipulation of micro/nano-objects on polymer substrates
YIN Yue, DOU Lin, SHEN Tianci, LIU Jiatong, GU Fuxing
2025, 74 (8): 088703. doi: 10.7498/aps.74.20241654
Abstract +
Polymer substrates break through the limitations of rigid planar substrates in spatial deformation scenarios and can be combined with photolithography to fabricate complex, three-dimensional irregular polymer structures. Photothermal-shock tweezer is a laser trapping technique based on the photothermal shock effect. Photothermal-shock tweezer uses pulsed laser induced transient photothermal shock to generate micro-newton-scale thermomechanical strain gradient force, enabling the trapping and manipulation of micro/nano-objects at solid interfaces. Integrating this technique with polymer substrates can meet the demands of new application scenarios. In this work, commonly employed polymethyl methacrylate (PMMA) and negative photoresist (SU-8) are used as polymer substrates, on which SiO2 nanofilms are prepared using the sol-gel method. This method effectively mitigates thermal damage caused by photothermal shock effects, enabling laser trapping and manipulation of micro/nano-objects.The SiO2 nanofilms, characterized by low thermal conductivity, effectively inhibit heat transfer. The nanofilm fabrication technique utilized in this study enables the synthesizing of large-area SiO2 nanofilms with large-area coverage, low surface roughness (Rq ~ 320 pm) and uniform thickness, making them broadly applicable to flexible polymer substrates and irregular structures. Direct contact between the polymer layer and micro/nano-objects during manipulating the photothermal shock tweezer can induce irreversible substrate degradation due to transient photothermal shock effects. Experimental results demonstrate that depositing an SiO2 nanofilm thicker than 110 nm on the polymer substrate can significantly enhance thermal insulation and protection, effectively mitigating laser-induced damage under typical optical manipulation conditions.Additionally, by analyzing the temperature field distribution of the gold nanosheet, PMMA substrate, and SiO2 nanofilm during a single photothermal shock trapping of a gold nanosheet, it is found that the SiO2 nanofilm can reduce the PMMA surface temperature by at least 111 ℃ and delay the time for PMMA to reach its peak temperature by 13.2 ns compared with the the gold nanosheet. The experimental results expand the environmental medium for laser trapping of objects, providing new possibilities for applications in micro/nano-manipulation, micro/nanorobotics, and micro/nano-optoelectronic devices.

SPECIAL TOPIC—Order tuning in disordered alloys

  

EDITOR'S SUGGESTION

Dynamic mechanical properties and deformation mechanism of (NiCoV)95W5 medium entropy alloy
LU Shenghan, CHEN Songyang, CUI Guangpeng, ZHOU Dan, CAI Weijin, SONG Min, WANG Zhangwei
2025, 74 (8): 086103. doi: 10.7498/aps.74.20250141
Abstract +
Medium-entropy alloys (MEAs), renowned for their outstanding strength and ductility, possess great potential for high strain-rate applications. This study focuses on a NiCoV-based MEA system, and proposes a novel alloy design strategy to fabricate the (NiCoV)95W5 alloy by introducing 5% (atomic percent) high-melting-point tungsten through vacuum arc melting coupled with thermomechanical processing. Split Hopkinson pressure bar (SHPB) experiments are conducted to elucidate the dynamic response mechanism and deformation behavior under high strain rates (2000-6000 s–1). The results show that due to severe lattice distortion, the enhanced phonon drag effect at elevated strain rates results in a substantial increase in yield strength from 720 MPa (10–3 s–1) to 1887 MPa (6000 s–1), an increase of 162%, accompanied by a relatively high strain-rate sensitivity (m = 0.42). Microscopic analysis reveals the multi-scale cooperative deformation mechanism of the alloy system under high strain rate. When the strain rate is 2000 s–1, the alloy exhibits a low dislocation density dominated by dislocation planar slip. As the strain rate increases to 4000 s–1, the increased flow stress and deformation promote the proliferation and entanglement of a large number of dislocations into high-density dislocation cells. The accumulation of dislocation stress leads to the coordinated deformation of precipitates and releases stress concentration at the phase interface. When the strain rate further increases to 6000–1, severe plastic deformation will lead to the formation of nanotwins within the matrix, which is the main strain hardening. This study elucidates the dynamic response mechanism of NiCoV MEA mediated by tungsten doping, providing a guidance for designing novel structural materials with excellent dynamic mechanical responses.
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