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A novel rapid cooling assembly design in a high-pressure cubic press apparatus 高压立方体压机中的新型快速冷却组件设计
IF 5.1 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-02-26 DOI: 10.1063/5.0176025
Peiyan Wu, Yongjiang Xu, Yanhao Lin
In traditional high-pressure–temperature assembly design, priority has been given to temperature insulation and retention at high pressures. This limits the efficiency of cooling of samples at the end of experiments, with a negative impact on many studies in high-pressure Earth and planetary science. Inefficient cooling of experiments containing molten phases at high temperature leads to the formation of quench textures, which makes it impossible to quantify key compositional parameters of the original molten phase, such as their volatile contents. Here, we present a new low-cost experimental assembly for rapid cooling in a six-anvil cubic press. This assembly not only retains high heating efficiency and thermal insulation, but also enables a very high cooling rate (∼600 °C/s from 1900 °C to the glass transition temperature). Without using expensive materials or external modification of the press, the cooling rate in an assembly (∼600 °C/s) with cube lengths of 38.5 mm is about ten times faster than that in the traditional assembly (∼60 °C/s). Experiments yielding inhomogeneous quenched melt textures when the traditional assembly is used are shown to yield homogeneous silicate glass without quench textures when the rapid cooling assembly is used.
在传统的高压高温组件设计中,优先考虑的是高压下的温度绝缘和保持。这限制了实验结束时冷却样品的效率,对高压地球和行星科学的许多研究产生了负面影响。在高温下对含有熔融相的实验进行低效冷却会形成淬火纹理,从而无法量化原始熔融相的关键成分参数,如挥发物含量。在此,我们介绍一种新型低成本实验组件,用于在六安立方压力机中快速冷却。该装置不仅保持了较高的加热效率和隔热性能,还实现了极高的冷却速度(从 1900 °C 到玻璃化转变温度的冷却速度为 600 °C/s)。在不使用昂贵材料或对压机进行外部改装的情况下,立方体长度为 38.5 毫米的组件冷却速度(∼600 °C/s)比传统组件(∼60 °C/s)快约十倍。实验表明,使用传统装配时会产生不均匀的淬火熔体纹理,而使用快速冷却装配时则会产生均匀的硅酸盐玻璃,且不会产生淬火纹理。
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引用次数: 0
Unveiling a novel metal-to-metal transition in LuH2: Critically challenging superconductivity claims in lutetium hydrides 揭示 LuH2 中的新型金属-金属转变:对镥氢化物中的超导说法提出严峻挑战
IF 5.1 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-02-22 DOI: 10.1063/5.0183701
Dong Wang, Ningning Wang, Caoshun Zhang, Chunsheng Xia, Weicheng Guo, Xia Yin, Kejun Bu, Takeshi Nakagawa, Jianbo Zhang, Federico Gorelli, Philip Dalladay-Simpson, Thomas Meier, Xujie Lü, Liling Sun, Jinguang Cheng, Qiaoshi Zeng, Yang Ding, Ho-kwang Mao
Following the recent report by Dasenbrock-Gammon et al. [Nature 615, 244–250 (2023)] of near-ambient superconductivity in nitrogen-doped lutetium trihydride (LuH3−δNε), significant debate has emerged surrounding the composition and interpretation of the observed sharp resistance drop. Here, we meticulously revisit these claims through comprehensive characterization and investigations. We definitively identify the reported material as lutetium dihydride (LuH2), resolving the ambiguity surrounding its composition. Under similar conditions (270–295 K and 1–2 GPa), we replicate the reported sharp decrease in electrical resistance with a 30% success rate, aligning with the observations by Dasenbrock-Gammon et al. However, our extensive investigations reveal this phenomenon to be a novel pressure-induced metal-to-metal transition intrinsic to LuH2, distinct from superconductivity. Intriguingly, nitrogen doping exerts minimal impact on this transition. Our work not only elucidates the fundamental properties of LuH2 and LuH3, but also critically challenges the notion of superconductivity in these lutetium hydride systems. These findings pave the way for future research on lutetium hydride systems, while emphasizing the crucial importance of rigorous verification in claims of ambient-temperature superconductivity.
Dasenbrock-Gammon 等人最近报告了掺氮的三氢化镥(LuH3-δNε)的近环境超导性[Nature 615, 244-250 (2023)]。在这里,我们通过全面的表征和研究,对这些说法进行了细致的重新审视。我们确定了报告中的材料为二氢化镥(LuH2),从而解决了围绕其成分的模糊性问题。在类似条件下(270-295 K 和 1-2 GPa),我们以 30% 的成功率复制了所报道的电阻急剧下降的现象,这与 Dasenbrock-Gammon 等人的观察结果一致。然而,我们的广泛研究表明,这种现象是 LuH2 固有的一种新型压力诱导金属-金属转变,与超导现象截然不同。有趣的是,氮掺杂对这种转变的影响微乎其微。我们的工作不仅阐明了 LuH2 和 LuH3 的基本性质,而且对这些镥氢化物系统的超导性概念提出了严峻的挑战。这些发现为今后有关镥氢化物系统的研究铺平了道路,同时强调了严格验证环境温度超导性说法的极端重要性。
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引用次数: 0
Ultrahigh-brightness 50 MeV electron beam generation from laser wakefield acceleration in a weakly nonlinear regime 在弱非线性状态下通过激光汪场加速产生超高亮度 50 MeV 电子束
IF 5.1 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-02-22 DOI: 10.1063/5.0189460
Zhongtao Xiang, Changhai Yu, Zhiyong Qin, Xuhui Jiao, Jiahui Cheng, Qiaoxuan Zhou, Gatie Axi, Jianghua Jie, Ya Huang, Jintan Cai, Jiansheng Liu
We propose an efficient scheme to produce ultrahigh-brightness tens of MeV electron beams by designing a density-tailored plasma to induce a wakefield in the weakly nonlinear regime with a moderate laser energy of 120 mJ. In this scheme, the second bucket of the wakefield can have a much lower phase velocity at the steep plasma density down-ramp than the first bucket and can be exploited to implement longitudinal electron injection at a lower laser intensity, leading to the generation of bright electron beams with ultralow emittance together with low energy spread. Three-dimensional particle-in-cell simulations are carried out and demonstrate that high-quality electron beams with a peak energy of 50 MeV, ultralow emittance of ∼28 nm rad, energy spread of 1%, charge of 4.4 pC, and short duration less than 5 fs can be obtained within a 1-mm-long tailored plasma density, resulting in an ultrahigh six-dimensional brightness B6D,n of ∼2 × 1017 A/m2/0.1%. By changing the density parameters, tunable bright electron beams with peak energies ranging from 5 to 70 MeV, a small emittance of ≤0.1 mm mrad, and a low energy spread at a few-percent level can be obtained. These bright MeV-class electron beams have a variety of potential applications, for example, as ultrafast electron probes for diffraction and imaging, in laboratory astrophysics, in coherent radiation source generation, and as injectors for GeV particle accelerators.
我们提出了一种高效的方案,通过设计一种密度定制等离子体,在弱非线性状态下以 120 mJ 的中等激光能量诱发一个汪场,从而产生数十 MeV 的超高亮度电子束。在这种方案中,唤醒场的第二个桶在等离子体密度陡降斜坡上的相位速度比第一个桶低得多,可用于在较低激光强度下实施纵向电子注入,从而产生具有超低发射率和低能量扩散的明亮电子束。我们进行了三维粒子入胞模拟,结果表明,在 1 毫米长的定制等离子体密度内,可以获得峰值能量为 50 MeV、超低发射率为 ∼28 nm rad、能量扩散为 1%、电荷为 4.4 pC、短持续时间小于 5 fs 的高质量电子束,从而产生 ∼2 × 1017 A/m2/0.1% 的超高六维亮度 B6D,n。通过改变密度参数,可以获得峰值能量从 5 到 70 MeV 的可调明亮电子束,其发射率小于 0.1 mm mrad,能量散布低至百分之几的水平。这些明亮的 MeV 级电子束具有多种潜在用途,例如,可用作用于衍射和成像的超快电子探测器、实验室天体物理学、相干辐射源生成,以及 GeV 粒子加速器的注入器。
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引用次数: 0
Fast efficient photon deceleration in plasmas by using two laser pulses at different frequencies 利用两个不同频率的激光脉冲在等离子体中实现快速高效的光子减速
IF 5.1 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-02-22 DOI: 10.1063/5.0189638
Y. X. Wang, X. L. Zhu, S. M. Weng, P. Li, X. F. Li, H. Ai, H. R. Pan, Z. M. Sheng
The generation of ultrashort high-power light sources in the mid-infrared (mid-IR) to terahertz (THz) range is of interest for applications in a number of fields, from fundamental research to biology and medicine. Besides conventional laser technology, photon deceleration in plasma wakes provides an alternative approach to the generation of ultrashort mid-IR or THz pulses. Here, we present a photon deceleration scheme for the efficient generation of ultrashort mid-IR or THz pulses by using an intense driver laser pulse with a relatively short wavelength and a signal laser pulse with a relatively long wavelength. The signal pulse trails the driver pulse with an appropriate time delay such that it sits at the front of the second wake bubble that is driven by the driver pulse. Owing to its relatively long wavelength, the signal pulse will be subjected to a large gradient of the refractive index in the plasma wake bubble. Consequently, the photon deceleration in the plasma wake becomes faster and more efficient for signal pulses with longer wavelengths. This greatly enhances the capacity and efficiency of photon deceleration in the generation of ultrashort high-power light sources in the long-wavelength IR and THz spectral ranges.
在中红外(mid-IR)到太赫兹(THz)范围内产生超短大功率光源是许多领域(从基础研究到生物学和医学)的应用兴趣所在。除了传统的激光技术外,等离子体湍流中的光子减速也为产生超短中红外或太赫兹脉冲提供了另一种方法。在这里,我们提出了一种光子减速方案,通过使用波长相对较短的强驱动激光脉冲和波长相对较长的信号激光脉冲,高效生成超短中红外或太赫兹脉冲。信号脉冲以适当的时间延迟跟踪驱动脉冲,使其位于由驱动脉冲驱动的第二个唤醒泡的前端。由于波长相对较长,信号脉冲在等离子体唤醒泡中会受到较大的折射率梯度影响。因此,对于波长较长的信号脉冲,等离子体唤醒泡中的光子减速会变得更快、更有效。这大大提高了在长波长红外和太赫兹光谱范围内产生超短大功率光源时光子减速的能力和效率。
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引用次数: 0
Collective coherent emission of electrons in strong laser fields and perspective for hard x-ray lasers 强激光场中电子的集体相干发射和硬 X 射线激光器的前景
IF 5.1 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-02-16 DOI: 10.1063/5.0174508
E. G. Gelfer, A. M. Fedotov, O. Klimo, S. Weber
Coherent motion of particles in a plasma can imprint itself on radiation. The recent advent of high-power lasers—allowing the nonlinear inverse Compton-scattering regime to be reached—has opened the possibility of looking at collective effects in laser–plasma interactions. Under certain conditions, the collective interaction of many electrons with a laser pulse can generate coherent radiation in the hard x-ray regime. This perspective paper explains the limitations under which such a regime might be attained.
等离子体中粒子的相干运动会对辐射产生影响。最近出现的大功率激光器可以达到非线性反康普顿散射机制,这为研究激光与等离子体相互作用中的集体效应提供了可能。在某些条件下,许多电子与激光脉冲的集体相互作用可以产生硬 X 射线系统中的相干辐射。这篇视角论文解释了在何种限制条件下可以达到这种机制。
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引用次数: 0
High-pressure minerals and new lunar mineral changesite-(Y) in Chang’e-5 regolith 嫦娥五号留下的高压矿物和新的月球矿物变化石-(Y)
IF 5.1 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-02-11 DOI: 10.1063/5.0148784
Jing Yang, Wei Du
Forty-five years after the Apollo and Luna missions, China’s Chang’e-5 (CE-5) mission collected ∼1.73 kg of new lunar materials from one of the youngest basalt units on the Moon. The CE-5 lunar samples provide opportunities to address some key scientific questions related to the Moon, including the discovery of high-pressure silica polymorphs (seifertite and stishovite) and a new lunar mineral, changesite-(Y). Seifertite was found to be coexist with stishovite in a silica fragment from CE-5 lunar regolith. This is the first confirmed seifertite in returned lunar samples. Seifertite has two space group symmetries (Pnc2 and Pbcn) and formed from an α-cristobalite-like phase during “cold” compression during a shock event. The aftershock heating process changes some seifertite to stishovite. Thus, this silica fragment records different stages of an impact process, and the peak shock pressure is estimated to be ∼11 to 40 GPa, which is much lower than the pressure condition for coexistence of seifertite and stishovite on the phase diagram. Changesite-(Y), with ideal formula (Ca8Y)□Fe2+(PO4)7 (where □ denotes a vacancy) is the first new lunar mineral to be discovered in CE-5 regolith samples. This newly identified phosphate mineral is in the form of columnar crystals and was found in CE-5 basalt fragments. It contains high concentrations of Y and rare earth elements (REE), reaching up to ∼14 wt. % (Y,REE)2O3. The occurrence of changesite-(Y) marks the late-stage fractional crystallization processes of CE-5 basalts combined with silicate liquid immiscibility. These new findings demonstrate the significance of studies on high-pressure minerals in lunar materials and the special nature of lunar magmatic evolution.
在 "阿波罗 "和 "月球 "任务完成45年后,中国的嫦娥五号(CE-5)任务从月球上最年轻的玄武岩单元之一采集了1.73千克的新月球材料。嫦娥五号月球样品为解决与月球有关的一些关键科学问题提供了机会,包括发现高压硅多晶体(seifertite和stishovite)和一种新的月球矿物--变化石(Y)。在CE-5月球碎屑中发现seifertite与stishovite共存。这是首次证实在返回的月球样品中存在海泡石。海泡石具有两种空间群对称性(Pnc2 和 Pbcn),是在冲击事件的 "冷 "压缩过程中由类 α 角闪石相形成的。余震加热过程将一些seifertite转变为stishovite。因此,这块二氧化硅碎片记录了冲击过程的不同阶段,冲击峰值压力估计为 11 至 40 GPa,远低于相图上seifertite和stishovite共存的压力条件。理想公式为(Ca8Y)□Fe2+(PO4)7(其中□表示空位)的Changesite-(Y)是在CE-5摄 影岩样本中发现的第一种新的月球矿物。这种新发现的磷酸盐矿物呈柱状晶体,是在CE-5玄武岩碎片中发现的。它含有高浓度的Y和稀土元素(REE),含量高达 ∼ 14 wt. % (Y,REE)2O3。变化石-(Y)的出现标志着CE-5玄武岩的后期分块结晶过程与硅酸盐液不溶性相结合。这些新发现表明了月球物质中高压矿物研究的意义以及月球岩浆演化的特殊性。
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引用次数: 0
Characterization of bright betatron radiation generated by direct laser acceleration of electrons in plasma of near critical density 近临界密度等离子体中电子直接激光加速产生的明亮贝塔电子辐射的特征
IF 5.1 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-02-11 DOI: 10.1063/5.0181119
J. Cikhardt, M. Gyrdymov, S. Zähter, P. Tavana, M. M. Günther, N. Bukharskii, N. Borisenko, J. Jacoby, X. F. Shen, A. Pukhov, N. E. Andreev, O. N. Rosmej
Directed x-rays produced in the interaction of sub-picosecond laser pulses of moderate relativistic intensity with plasma of near-critical density are investigated. Synchrotron-like (betatron) radiation occurs in the process of direct laser acceleration (DLA) of electrons in a relativistic laser channel when the electrons undergo transverse betatron oscillations in self-generated quasi-static electric and magnetic fields. In an experiment at the PHELIX laser system, high-current directed beams of DLA electrons with a mean energy ten times higher than the ponderomotive potential and maximum energy up to 100 MeV were measured at 1019 W/cm2 laser intensity. The spectrum of directed x-rays in the range of 5–60 keV was evaluated using two sets of Ross filters placed at 0° and 10° to the laser pulse propagation axis. The differential x-ray absorption method allowed for absolute measurements of the angular-dependent photon fluence. We report 1013 photons/sr with energies >5 keV measured at 0° to the laser axis and a brilliance of 1021 photons s−1 mm−2 mrad−2 (0.1%BW)−1. The angular distribution of the emission has an FWHM of 14°–16°. Thanks to the ultra-high photon fluence, point-like radiation source, and ultra-short emission time, DLA-based keV backlighters are promising for various applications in high-energy-density research with kilojoule petawatt-class laser facilities.
研究了中等相对论强度的亚皮秒激光脉冲与近临界密度等离子体相互作用时产生的定向 X 射线。在相对论激光通道中的电子直接激光加速(DLA)过程中,当电子在自生的准静态电场和磁场中发生横向贝塔射线振荡时,会产生类似同步加速器(贝塔射线)的辐射。在 PHELIX 激光系统的一次实验中,以 1019 W/cm2 的激光强度测量到了大电流定向 DLA 电子束,其平均能量是深思动势的十倍,最大能量高达 100 MeV。使用与激光脉冲传播轴成 0° 和 10° 的两组罗斯滤波器,对 5-60 keV 范围内的定向 X 射线光谱进行了评估。利用差分 X 射线吸收法可以绝对测量随角度变化的光子通量。我们的报告显示,在与激光轴线成 0°的位置测量到的光子数量为 1013 个/sr,能量为 >5 keV,亮度为 1021 光子 s-1 mm-2 mrad-2(0.1%BW)-1。发射角分布的全宽均方根(FWHM)为 14°-16°。由于具有超高光子通量、点状辐射源和超短发射时间,基于 DLA 的 keV 背光源有望在千焦耳石油瓦级激光设备的高能量密度研究中得到广泛应用。
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引用次数: 0
On the thermodynamics of plasticity during quasi-isentropic compression of metallic glass 论金属玻璃准各向同性压缩过程中的塑性热力学
IF 5.1 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-02-04 DOI: 10.1063/5.0176138
Kaiguo Chen, Bo Chen, Yinan Cui, Yuying Yu, Jidong Yu, Huayun Geng, Dongdong Kang, Jianhua Wu, Yao Shen, Jiayu Dai
Entropy production in quasi-isentropic compression (QIC) is critically important for understanding the properties of materials under extreme conditions. However, the origin and accurate quantification of entropy in this situation remain long-standing challenges. In this work, a framework is established for the quantification of entropy production and partition, and their relation to microstructural change in QIC. Cu50Zr50 is taken as a model material, and its compression is simulated by molecular dynamics. On the basis of atomistic simulation-informed physical properties and free energy, the thermodynamic path is recovered, and the entropy production and its relation to microstructural change are successfully quantified by the proposed framework. Contrary to intuition, entropy production during QIC of metallic glasses is relatively insensitive to the strain rate γ̇ when γ̇ ranges from 7.5 × 108 to 2 × 109/s, which are values reachable in QIC experiments, with a magnitude of the order of 10−2kB/atom per GPa. However, when γ̇ is extremely high (>2×109/s), a notable increase in entropy production rate with γ̇ is observed. The Taylor–Quinney factor is found to vary with strain but not with strain rate in the simulated regime. It is demonstrated that entropy production is dominated by the configurational part, compared with the vibrational part. In the rate-insensitive regime, the increase in configurational entropy exhibits a linear relation to the Shannon-entropic quantification of microstructural change, and a stretched exponential relation to the Taylor–Quinney factor. The quantification of entropy is expected to provide thermodynamic insights into the fundamental relation between microstructure evolution and plastic dissipation.
准各向同性压缩(QIC)中的熵产生对于了解极端条件下的材料特性至关重要。然而,这种情况下熵的起源和精确量化仍是长期存在的挑战。本研究建立了一个框架,用于量化 QIC 中熵的产生和分配及其与微观结构变化的关系。以 Cu50Zr50 为模型材料,通过分子动力学模拟其压缩过程。在原子模拟物理性质和自由能的基础上,恢复了热力学路径,并通过提出的框架成功地量化了熵的产生及其与微观结构变化的关系。与直觉不同的是,当γ̇ 在 7.5 × 108 至 2 × 109/s (QIC 实验中可达到的数值)范围内时,金属玻璃 QIC 过程中的熵产生对应变速率γ̇ 相对不敏感,其量级为 10-2kB/atom per GPa。然而,当γ-Joint 达到极高值(>2×109/s)时,熵产生率会随着γ-Joint 的增加而显著增加。泰勒-昆尼系数随应变而变化,但在模拟体系中并不随应变速率而变化。结果表明,与振动部分相比,熵的产生主要受构型部分的影响。在对速率不敏感的机制中,构型熵的增加与微结构变化的香农熵定量呈线性关系,而与泰勒-昆尼系数呈拉伸指数关系。熵的量化有望为微结构演变与塑性耗散之间的基本关系提供热力学见解。
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引用次数: 0
Diagnosis of indirectly driven double shell targets with point-projection hard x-ray radiography 用点投影硬 X 射线射线摄影诊断间接驱动的双壳目标
IF 5.1 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-01-17 DOI: 10.1063/5.0045112
Chao Tian, Minghai Yu, Lianqiang Shan, Fengjuan Wu, Bi Bi, Qiangqiang Zhang, Yuchi Wu, Tiankui Zhang, Feng Zhang, Dongxiao Liu, Weiwu Wang, Zongqiang Yuan, Siqian Yang, Lei Yang, Zhigang Deng, Jian Teng, Weimin Zhou, Zongqing Zhao, Yuqiu Gu, Baohan Zhang
We present an application of short-pulse laser-generated hard x rays for the diagnosis of indirectly driven double shell targets. Cone-inserted double shell targets were imploded through an indirect drive approach on the upgraded SG-II laser facility. Then, based on the point-projection hard x-ray radiography technique, time-resolved radiography of the double shell targets, including that of their near-peak compression, were obtained. The backlighter source was created by the interactions of a high-intensity short pulsed laser with a metal microwire target. Images of the target near peak compression were obtained with an Au microwire. In addition, radiation hydrodynamic simulations were performed, and the target evolution obtained agrees well with the experimental results. Using the radiographic images, areal densities of the targets were evaluated.
我们介绍了短脉冲激光产生的硬 X 射线在间接驱动双壳目标诊断中的应用。在升级版 SG-II 激光设备上,通过间接驱动方法对锥形插入式双壳目标进行了内爆。然后,基于点投影硬 X 射线射线照相技术,获得了双壳靶的时间分辨射线照相,包括其近峰值压缩的射线照相。背光源是由高强度短脉冲激光与金属微线靶相互作用产生的。使用金微线获得了目标接近峰值压缩的图像。此外,还进行了辐射流体力学模拟,得到的目标演变与实验结果非常吻合。利用射线图像,对目标的面积密度进行了评估。
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引用次数: 0
Combining stochastic density functional theory with deep potential molecular dynamics to study warm dense matter 将随机密度泛函理论与深电位分子动力学结合起来研究暖致密物质
IF 5.1 1区 物理与天体物理 Q1 PHYSICS, MULTIDISCIPLINARY Pub Date : 2024-01-08 DOI: 10.1063/5.0163303
Tao Chen, Qianrui Liu, Yu Liu, Liang Sun, Mohan Chen
In traditional finite-temperature Kohn–Sham density functional theory (KSDFT), the partial occupation of a large number of high-energy KS eigenstates restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density functional theory (SDFT) can overcome this limitation. Recently, SDFT and the related mixed stochastic–deterministic density functional theory, based on a plane-wave basis set, have been implemented in the first-principles electronic structure software ABACUS [Q. Liu and M. Chen, Phys. Rev. B 106, 125132 (2022)]. In this study, we combine SDFT with the Born–Oppenheimer molecular dynamics method to investigate systems with temperatures ranging from a few tens of eV to 1000 eV. Importantly, we train machine-learning-based interatomic models using the SDFT data and employ these deep potential models to simulate large-scale systems with long trajectories. Subsequently, we compute and analyze the structural properties, dynamic properties, and transport coefficients of warm dense matter.
在传统的有限温度 Kohn-Sham 密度泛函理论(KSDFT)中,大量高能 KS 特征态的部分占据限制了第一原理分子动力学方法在极高温下的使用。然而,随机密度泛函理论(SDFT)可以克服这一限制。最近,基于平面波基集的 SDFT 和相关的随机-确定混合密度泛函理论已在第一原理电子结构软件 ABACUS 中实现 [Q. Liu and M. Chen, Phys. Rev. B 106, 125132 (2022)]。在本研究中,我们将 SDFT 与 Born-Oppenheimer 分子动力学方法结合起来,研究温度范围从几十 eV 到 1000 eV 的系统。重要的是,我们利用 SDFT 数据训练基于机器学习的原子间模型,并利用这些深度势能模型模拟具有长轨迹的大规模系统。随后,我们计算并分析了温致密物质的结构特性、动态特性和传输系数。
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引用次数: 0
期刊
Matter and Radiation at Extremes
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