Shengcai Zhu

Sun Yat-sen University

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Dongzhou Zhang

University of Hawaiʻi at Mānoa

Qingyang Hu

Center for High Pressure Science and Technology Advanced Research

Feng Zhu

Anqing Normal University

Przemysław Dera

University of Hawaiʻi at Mānoa

Xiaozhi Yan

Center for High Pressure Science and Technology Advanced Research

Jie Li

University of Michigan–Ann Arbor

Junwei Li

Guangzhou Institute of Geochemistry

Xiaojing Lai

China University of Petroleum, East China

Yi Hu

University of Hawaiʻi at Mānoa

Mingda Lv

Michigan State University

Cooperative Institutions

Peking University

Center for High Pressure Science and Technology Advanced Research

Chinese Academy of Sciences

Sun Yat-sen University

Center for High Pressure Science & Technology Advanced Research

Southern University of Science and Technology

University of Hawaiʻi at Mānoa

University of Chinese Academy of Sciences

Argonne National Laboratory

University of Nevada, Las Vegas

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Magnetic collapse and low conductivity of Fe3N in the deep interiors of Earth-like planets

American Mineralogist (2024)

Yukai Zhuang Jin Liu Chaojia Lv Liangxu Xu Wenli Bi

Abstract The high-pressure behavior of iron nitrides has garnered significant attention due to the possibility of deep nitrogen reservoirs within the Earth’s interior. Here, we investigate the magnetic, structural, electrical, and thermal properties of Fe3N up to 62 GPa and 2100 K, using multiple probes coupled with the diamond-anvil cell technique (including synchrotron X-ray diffraction, synchrotron Mössbauer spectroscopy, and electrical measurements). Fe3N undergoes a magnetic phase transformation from the ferromagnetic to paramagnetic state at ~17-20 GPa, 300 K. The equation of state was determined as, V0/Z = 42.8(1) Å3, and K0 = 151.8(1) GPa, with K′ fixed at 4. Additionally, Fe3N exhibits unexpectedly low electrical and thermal conductivity under high-pressure and high-temperature conditions. This result suggests that deep nitrogen cycling may contribute to the thermal evolution of the deep interiors of Earth and other terrestrial bodies.

10.2138/am-2023-9251

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The evolution of chemical ordering and property in Fe1+xSe2 upon intercalation ratios

National Science Review (2024)

Zijing Zhao Xiaocang Han Shengcai Zhu Zhi Fang Ziyi Han

ABSTRACT Intercalation has been considered as an effective method to explore innovative two-dimensional (2D) materials and modify their properties. However, the relationship between intercalation concentration, structure, and property remains a largely uncharted territory, and the controllable synthesis of desired intercalated phases faces challenges. Here, a general intercalated rule for the effect of self-intercalation ratio on atomic arrangements is revealed. Then, the controllable synthesis of a series of Fe-intercalated 2D materials is realized. Scanning transmission electron microscopy illustrates that their intercalation structures undergo disordered/ordered/half-ordered/ordered transformation, which confirms the intercalated rule and proposes a new structure termed half-ordered intercalation. Notably, their magnetic and electrical properties can be significantly modulated by intercalation. Orderly intercalated nanoflakes possess room-temperature magnetism with composition-regulated magnetic domains. Moreover, Fe1.5Se2 and Fe1.6Se2 are scarce half-metallic materials showing different magneto-resistance behaviors. This work would guide the design and synthesis of new intercalated materials, and deepen the understanding of the relationship between structure and properties.

Magnetism

Morphology

10.1093/nsr/nwae430

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Strain-driven structural selection and amorphization during first-order phase transitions in nanocrystalline Ho2O3 under pressure

Physical review. B./Physical review. B (2021)

Xiaozhi Yan Xiangting Ren Shengcai Zhu Derrick Van Gennep Liping Wang

Pressure-induced first-order phase transition often involves spatial disruption around the nucleus of a new phase, due to the inherent volume change. Atomic relaxations during this process produce lattice strain that in turn affects the nucleation kinetics and dynamics of transition, especially in nanoparticles. However, it is difficult to experimentally measure the lattice strain of materials, leading to many unsettled questions regarding size-dependent phenomena in nanomaterials at pressure. Here we present a method to determine the lattice strain of nanoparticles during first-order phase transitions using the pressure-volume data. A case study of nano-${\mathrm{Ho}}_{2}{\mathrm{O}}_{3}$ with multiple pressure-induced phase transitions is systematically performed to reveal the critical role of lattice strain in the size-dependent phase selection and amorphization. A phenomenological model is also given to describe the metastability of intermediate phases and size-tunable phase evolution during the nucleation of new phases at pressure.

Metastability

Lattice (music)

Nanocrystalline material

10.1103/physrevb.103.l140103

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Silica-water superstructure and one-dimensional superionic conduit in Earth’s mantle

Science Advances (2023)

Junwei Li Yanhao Lin Thomas Meier Zhi‐Pan Liu Wei Yang

Water in Earth’s deep interior is predicted to be hydroxyl (OH − ) stored in nominally anhydrous minerals, profoundly modulating both structure and dynamics of Earth's mantle. Here, we use a high-dimensional neuro-network potential and machine learning algorithm to investigate the weight percent water incorporation in stishovite, a main constituent of the subducted oceanic crust. We found that stishovite and water prefer forming medium- to long-range ordered superstructures, featuring one-dimensional (1D) water channels. Synthesizing single crystals of hydrous stishovite, we verified the ordering of OH − groups in the water channels through optical and nuclear magnetic resonance spectroscopy and found an average H-H distance of 2.05(3) Å, confirming simulation results. Upon heating, H atoms were predicted to behave fluid-like inside the channels, leading to an exotic 1D superionic state. Water-bearing stishovite could feature high ionic mobility and strong electrical anisotropy, manifesting as electrical heterogeneity in Earth's mantle.

Stishovite

Wüstite

Anhydrous

Superstructure

10.1126/sciadv.adh3784

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Phase transformation of ferric-iron-rich silicate in Earth’s mid-mantle

American Mineralogist (2024)

Mingda Lv Shengcai Zhu Jiachao Liu Yi Hu Feng Zhu

Abstract Incorporation of ferric iron in mantle silicates stabilizes different crystal structures and changes phase transition conditions, thus impacting seismic wave speeds and discontinuities. In MgSiO3-Fe2O3 mixtures, recent experiments indicate the coexistence of fully oxidized iron-rich (Mg0.5Fe0.53+)(Fe0.53+Si0.5)O3 with Fe-poor silicate (wadsleyite or bridgmanite) and stishovite at 15 to 27 GPa and 1773 to 2000 K, conditions relevant to subducted lithosphere in the Earth’s transition zone and uppermost lower mantle. X-ray diffraction measurements show that (Mg0.5Fe0.53+)(Fe0.53+Si0.5)O3 recovered from these conditions adopts the R3c LiNbO3-type structure, which transforms to the bridgmanite structure again between 18.3 GPa and 24.7 GPa at 300 K. Diffraction observations are used to obtain the equation of state of the LiNbO3-type phase up to 18.3 GPa. These observations combined with multi-anvil experiments suggest that the stable phase of (Mg0.5Fe0.53+)(Fe0.53+Si0.5)O3 is bridgmanite at 15-27 GPa, which transforms on decompression to LiNbO3-type structure. Our calculation revealed that ordering of the ferric ion reduces the kinetic energy barrier of the transition between (Mg0.5Fe0.53+)(Fe0.53+Si0.5)O3 LiNbO3 structure and bridgmanite relative to the MgSiO3 akimotoite-bridgmanite system. Dense Fe3+-rich bridgmanite structure is thus stable at substantially shallower depths than MgSiO3 bridgmanite and would promote subduction.

FERRIC IRON

Silicate perovskite

10.2138/am-2024-9410

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Negative linear compressibility in Se at ultra-high pressure above 120 GPa

IUCrJ (2022)

Shuhua Yuan Luhong Wang Shengcai Zhu Fuyang Liu Dongzhou Zhang

A series of in situ synchrotron X-ray diffraction (XRD) measurements were carried out, combined with first-principles calculations, to study structural phase transitions of selenium at high pressures and room temperature. Several phase transitions were observed, among which an isostructural phase transition was found at around 120 GPa for the first time. Evolved from the rhombohedral (space group R 3 m) structure (Se-V), the new phase (Se-V') exhibited an interesting increase of lattice parameter a at pressures from 120 to 148 GPa, known as negative linear compressibility (NLC). The discovery of NLC behavior observed in this work is mainly attributed to the accuracy and fine steps controlled by the membrane system for in situ XRD data collected with an exposure time of 0.5 s. After 140 GPa, a body-centered cubic (b.c.c.) structure Se-VI (space group Im 3 m) was formed, which remains stable up to 210 GPa, the highest pressure achieved in this study. The bulk moduli of phases Se-V, Se-V' and Se-VI were estimated to be 83 ± 2, 321 ± 2 and 266 ± 7 GPa, respectively, according to the P-V curve fit by the third-order Birch-Murnaghan equation of state. The Se-V' phase shows a bulk modulus almost 4 times larger than that of the Se-V phase, which is mainly due to the effect of its NLC. NLC in a higher pressure range is always more significant in terms of fundamental mechanism and new materials discovery, yet it has barely been reported at pressures above 100 GPa. This will hopefully inspire future studies on potential NLC behaviors in other materials at ultra-high pressure.

Isostructural

Lattice constant

Lattice (music)

10.1107/s2052252522000252

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Kinetic and Thermodynamic Transition Pathways of Silica by Machine Learning: Implication for Meteorite Impacts

Journal of Geophysical Research Solid Earth (2024)

Xuyan Cao Songsong Han Junwei Li Shengcai Zhu Qingyang Hu

Abstract Rocks falling to Earth from space may generate pressure and temperature approaching Earth's deep mantle, but such meteorite impact only persists for a very short period. Under these extreme conditions, kinetical factors largely control mineral phase transitions, in which the resultant phase may deviate from those at thermal equilibrium. Here, we focus on the phase transitions of silica during meteorite impact, and have elucidated multiple pathways from low‐coordinated silica to seifertite, the densest known silica found in meteorite samples. Utilizing a high‐dimensional neuro‐network potential specifically designed for silica, we exhaustively map the potential energy landscape through stochastic surface walking and uncover low‐barrier transition pathways toward seifertite at pressures far away from thermal equilibrium. These kinetic‐driven transitions are then characterized by first‐principles simulations, revealing narrow transition windows of pressure, with seifertite becoming more kinetically favored over stishovite at pressures in the vicinity of 10 and 25 GPa. Our results suggest that meteorite impacts should have reached such target pressures to overcome the thermodynamic limit of forming seifertite. The presence of seifertite may provide key information in constraining the relevant dynamic compression conditions.

10.1029/2024jb028656

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Inhibition of defect-induced α-to-δ phase transition for efficient and stable formamidinium perovskite solar cells

Nature Communications (2023)

Tian Chen Jiangsheng Xie Bin Wen Qixin Yin Ruohao Lin

Defects passivation is widely devoted to improving the performance of formamidinium lead triiodide perovskite solar cells; however, the effect of various defects on the α-phase stability is still unclear. Here, using density functional theory, we first reveal the degradation pathway of the formamidinium lead triiodide perovskite from α to δ phase and investigate the effect of various defects on the energy barrier of phase transition. The simulation results predict that iodine vacancies are most likely to trigger the degradation, since they obviously reduce the energy barrier of α-to-δ phase transition and have the lowest formation energies at the perovskite surface. A water-insoluble lead oxalate compact layer is introduced on the perovskite surface to largely suppress the α-phase collapse through hindering the iodine migration and volatilization. Furthermore, this strategy largely reduces the interfacial nonradiative recombination and boosts the efficiency of the solar cells to 25.39% (certified 24.92%). Unpackaged device can maintain 92% of its initial efficiency after operation at maximum power point under simulated air mass 1.5 G irradiation for 550 h.

Formamidinium

Triiodide

Passivation

Degradation

10.1038/s41467-023-41853-y

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Citations (43)

First-principles investigation of Sc-III/IV under high pressure

Physical review. B./Physical review. B (2018)

Shengcai Zhu Xiaozhi Yan Scott Fredericks Yanling Li Qiang Zhu

Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction successfully reproduced several allotropes which have been reported in the previous literature, including the Sc-I, Sc-II and Sc-V. Moreover, we observed a series of energetically degenerate and geometrically similar structures at 110-195 GPa, which are likely to explain the unsolved phases III and IV reported by Akahama [Phys. Rev. Lett.,94, 19, 195503, (2005)]. A detailed comparison on powder X-ray diffraction pattern (PXRD) suggested that the Ccca-20 phase may account for the observed Sc-III, while Sc-IV is likely to be explained by a mixture of multiple energetically competing structures. We also used the candidate Sc-III structure as the model system to explore its superconducting behavior under pressures between 80-130 GPa. The predicted superconducting transition temperature Tc values are in satisfactory agreement with previous experimental results.

Scandium

Powder Diffraction

Superconducting transition temperature

10.1103/physrevb.98.214116

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The mechanism of the akimotoite-bridgmanite phase transition and implications for the dynamics of subducted slabs

AGU Fall Meeting Abstracts (2018)

Susannah M. Dorfman Jiachao Liu Shengcai Zhu Yi Hu Mingda Lv

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