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Article: First-Principles Study on Si Atom Diffusion Behavior in Ni-Based Superalloys.

Sun, Yubo / Wang, Zhiping / Du, Mingrun / Du, Yimeng / Zhang, Wang

2023 Volume 16, Issue 17

Abstract: The Si atom diffusion behavior in Ni-based superalloys was evaluated based on first-principles calculations. Also, the site occupation of Si atoms as the melting point depressant elements in Cr, Mo, and W atom doped γ-Ni and γ'- ... ...

Abstract	The Si atom diffusion behavior in Ni-based superalloys was evaluated based on first-principles calculations. Also, the site occupation of Si atoms as the melting point depressant elements in Cr, Mo, and W atom doped γ-Ni and γ'-Ni
Language	English
Publishing date	2023-08-31
Publishing country	Switzerland
Document type	Journal Article
ZDB-ID	2487261-1
ISSN	1996-1944
ISSN	1996-1944
DOI	10.3390/ma16175989
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article: Enhancement of high entropy oxide (La0.2Nd0.2Sm0.2Gd0.2Y0.2)2Zr2O7 mechanical and photocatalytic properties via Eu doping

Liu, Shixin / Du, Mingrun / Ge, Yanfeng / Li, Zepeng / Srivastava, Gyaneshwar P. / Wang, Jinhua / Wei, Tong / Zou, Yunling / Li, Xiaodong / Li, Yanchun / Wang, Mingchao

Journal of materials science. 2022 Apr., v. 57, no. 16

2022

Abstract: High entropy oxides are novel materials with diverse compositions that have received significant interest for their mechanical and photocatalytic properties. In this study, we enhanced the mechanical and photocatalytic performance of solid state ... ...

Abstract	High entropy oxides are novel materials with diverse compositions that have received significant interest for their mechanical and photocatalytic properties. In this study, we enhanced the mechanical and photocatalytic performance of solid state fabricated high entropy oxide (La₀.₂Nd₀.₂Sm₀.₂Gd₀.₂Y₀.₂)₂Zr₂O₇ through Eu doping. Samples doped with different Eu ion concentrations demonstrated good thermal stability under high temperature without phase transformation after sintering at 1500 °C. We performed high pressure X-ray diffraction measurements and found that bulk modulus and critical pressure were improved by approximately 30 GPa and 5 GPa, respectively. This significant compression difference confirmed that Eu doping enhanced structural stability under high pressure. (La₀.₂Nd₀.₂Sm₀.₂Gd₀.₂Y₀.₂)₁.₉₈Eu₀.₀₂Zr₂O₇ demonstrated the best photocatalytic performance, with a kinetic constant about 1.5 times that of undoped samples. The appropriate doping concentration, smaller grain size and wider light absorption range contribute to the better photocatalytic performance irradiated under UV light. This work provides valuable insights for the design and improvement of high entropy oxide mechanical and photocatalytic performance.
Keywords	X-ray diffraction ; absorption ; entropy ; phase transition ; photocatalysis ; temperature ; thermal stability ; ultraviolet radiation
Language	English
Dates of publication	2022-04
Size	p. 7863-7876.
Publishing place	Springer US
Document type	Article
ZDB-ID	2015305-3
ISSN	1573-4803 ; 0022-2461
ISSN (online)	1573-4803
ISSN	0022-2461
DOI	10.1007/s10853-022-07124-9
Database	NAL-Catalogue (AGRICOLA)

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Article: High Pressure and High Temperature Induced Polymerization of C₆₀ Solvates: The Effect of Intercalated Aromatic Solvents

Du, Mingrun / Dong, Jiajun / Zhang, Ying / Sundqvist, Bertil / Andersson, Ove / Liu, Bingbing / Wang, Mingchao / Li, Zepeng / Wei, Tong / Zhou, Qingjun / Yang, Xiong

Journal of physical chemistry. 2021 July 28, v. 125, no. 31

2021

Abstract: The polymerization of three typical aromatic solvent-doped fullerene materials with similar hexagonal closest packed (hcp) structures (mesitylene/C₆₀, m-dichlorobenzene/C₆₀ and m-xylene/C₆₀ solvates) is studied under high pressure and high temperature ( ... ...

Abstract	The polymerization of three typical aromatic solvent-doped fullerene materials with similar hexagonal closest packed (hcp) structures (mesitylene/C₆₀, m-dichlorobenzene/C₆₀ and m-xylene/C₆₀ solvates) is studied under high pressure and high temperature (HPHT, 1.5 GPa, 573 K and 2 GPa, 700 K, respectively). Raman and photoluminescence spectroscopies reveal that the intercalated aromatic solvents play a crucial role in tailoring the extent of polymerization of C₆₀ molecules. In the solvates, the solvents confine formation of covalent bonds between C₆₀ molecules to the 001 direction and the (001) plane of the hcp lattices, leading to the formation of mixed polymeric phases of monomers, dimers, one-dimensional (1D) chainlike oligomers, and two-dimensional (2D) tetragonal phase polymers under suitable HPHT conditions. The type and number of substituent groups of the aromatic solvents are found to have significant influence, determining the amounts and types of polymeric phases formed. Our studies enrich the understanding of the formation mechanisms for controllably fabricating polymeric fullerenes and facilitate targeted design and synthesis of unique fullerene-based carbon materials.
Keywords	fullerene ; photoluminescence ; polymerization ; polymers ; temperature
Language	English
Dates of publication	2021-0728
Size	p. 17155-17163.
Publishing place	American Chemical Society
Document type	Article
ISSN	1932-7455
DOI	10.1021/acs.jpcc.1c03034
Database	NAL-Catalogue (AGRICOLA)

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Article: Negative Volume Compressibility in Sc₃N@C₈₀–Cubane Cocrystal with Charge Transfer

Zhang, Ying / Yao, Mingguang / Du, Mingrun / Yao, Zhen / Wang, Yan / Dong, Jiajun / Yang, Zhenxing / Sundqvist, Bertil / Kováts, Éva / Pekker, Sándor / Liu, Bingbing

Journal of the American Chemical Society. 2020 Apr. 06, v. 142, no. 16

2020

Abstract: According to the laws of thermodynamics, materials normally exhibit contraction or expansion along the directions of the applied pressure or tension. Here, we show that a man-made cocrystal of a metallofullerene and highly energetic cubane, with strained ...

Abstract	According to the laws of thermodynamics, materials normally exhibit contraction or expansion along the directions of the applied pressure or tension. Here, we show that a man-made cocrystal of a metallofullerene and highly energetic cubane, with strained sp³ bonding, may exhibit an anomalous negative volume compressibility. In this cocrystal, the freely rotating fullerene Sc₃N@C₈₀ acts as a structural building block while static cubane molecules fill the lattice interstitial sites. Under high pressure, Sc₃N@C₈₀ keeps stable and preserves the crystalline framework of the materials, while the cubane undergoes a progressive configurational transformation above 6.5 GPa, probably promoted by charge transfer from fullerene to cubane. A further configurational change of the cubane into a low-density configuration at higher pressure results in an anomalous pressure-driven lattice expansion of the cocrystal (∼1.8% volume expansion). Such unusual negative compressibility has previously only been predicted by theory and suggested to appear in mechanical metamaterials.
Keywords	compressibility ; fullerene ; thermodynamics
Language	English
Dates of publication	2020-0406
Size	p. 7584-7590.
Publishing place	American Chemical Society
Document type	Article
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021/jacs.0c01703
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Article: Orthorhombic C14 carbon: A novel superhard sp3 carbon allotrope

Yang, Xigui / Lv, Chaofan / Liu, Shijie / Zang, Jinhao / Qin, Jinxu / Du, Mingrun / Yang, Dongwen / Li, Xing / Liu, Bingbing / Shan, Chong-Xin

Carbon. 2020 Jan., v. 156

2020

Abstract: We establish a novel carbon phase in purely sp3-bonded networks with a 14-atom orthorhombic unit cell, termed C14 carbon, by swarm structural searches. This novel carbon phase is dynamically and mechanically stable under ambient conditions. The C14 ... ...

Abstract	We establish a novel carbon phase in purely sp3-bonded networks with a 14-atom orthorhombic unit cell, termed C14 carbon, by swarm structural searches. This novel carbon phase is dynamically and mechanically stable under ambient conditions. The C14 carbon exhibits a high bulk modulus of 407 GPa and Vickers hardness of 84.3 GPa, which are comparble to those of diamond. Simulated X-ray diffraction pattern is in satisfactory agreement with the previously unresolved diffraction peaks found in detonation soot samples. Interestingly, electronic band structure calculations reveal that the C14 carbon is a semiconductor with a direct band gap of around 4.60 eV. These results establish a novel carbon phase with outstanding mechanical and electronic properties and offer insights for further exploring other carbon allotropes.
Keywords	X-ray diffraction ; carbon ; hardness ; semiconductors ; soot
Language	English
Dates of publication	2020-01
Size	p. 309-312.
Publishing place	Elsevier Ltd
Document type	Article
ISSN	0008-6223
DOI	10.1016/j.carbon.2019.09.049
Database	NAL-Catalogue (AGRICOLA)

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Article: Band-gap engineering and structure evolution of confined long linear carbon chains@double-walled carbon nanotubes under pressure

Yang, Xigui / Lv, Chaofan / Yao, Zhen / Yao, Mingguang / Qin, Jinxu / Li, Xing / Shi, Lei / Du, Mingrun / Liu, Bingbing / Shan, Chong-Xin

Carbon. 2020 Apr. 15, v. 159

2020

Abstract: Long linear carbon chains (LLCCs) with sp hybridization are emerging as a promising realization of carbyne, which has been predicted to be a semiconducting nanowire with tunable electronic properties by external stimuli. Here, the LLCCs confined in ... ...

Abstract	Long linear carbon chains (LLCCs) with sp hybridization are emerging as a promising realization of carbyne, which has been predicted to be a semiconducting nanowire with tunable electronic properties by external stimuli. Here, the LLCCs confined in double-walled carbon nanotubes have been studied by resonant Raman spectroscopy and density functional theory under high pressure. Our results indicate that the band gap linearly decreases from 2.18 to 1.73 eV as pressure increases, which can be explained by the reduction of the bond length alternation of the chains due to the enhanced interaction between the inner tube and the carbon chain. Furthermore, both our experiment and theoretical calculations show that an irreversible pressure-induced interlinkage between inner tubes and carbon chains forms at the system collapse pressure. In our study this value is of 20 GPa, which is determined by the inner tube diameter. These findings provide important insights for tuning the structural and electronic properties of carbon chains, thus may open new perspectives for the realization of nanoscale cables and devices.
Keywords	Raman spectroscopy ; carbon ; carbon nanotubes ; density functional theory ; engineering ; nanowires ; semiconductors
Language	English
Dates of publication	2020-0415
Size	p. 266-272.
Publishing place	Elsevier Ltd
Document type	Article
ISSN	0008-6223
DOI	10.1016/j.carbon.2019.12.057
Database	NAL-Catalogue (AGRICOLA)

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Article: High-Pressure-Induced Structural and Chemical Transformations in NaN₃

Zhou, Miao / Liu, Shijie / Du, Mingrun / Shi, Xuhan / Zhao, Zitong / Guo, Linlin / Liu, Bo / Liu, Ran / Wang, Peng / Liu, Bingbing

Journal of physical chemistry. 2020 Aug. 24, v. 124, no. 37

2020

Abstract: Polynitrogen compounds have attracted great interest due to their potential application in the field of high-energy-density materials (HEDMs). Alkali azides are powerful candidates for the high-pressure preparation of HEDMs. In this work, we report a ... ...

Abstract	Polynitrogen compounds have attracted great interest due to their potential application in the field of high-energy-density materials (HEDMs). Alkali azides are powerful candidates for the high-pressure preparation of HEDMs. In this work, we report a study of the crystal structure evolution and chemical transformation of NaN₃ under high pressure by in situ Raman spectroscopy and synchrotron X-ray diffraction methods up to 57.9 GPa. The initial rhombohedral NaN₃ transforms into the monoclinic C2/m-NaN₃ at 0.6 GPa, which is in agreement with previous studies. The monoclinic NaN₃ transforms into the tetragonal I4/mcm-NaN₃ at 15.5 GPa. With further compression, in the pressure range of 19.6–21.7 GPa, both the Raman spectrum and X-ray powder diffraction (XRD) diffraction pattern indicate the chemical transition from NaN₃ to new kinds of Na–N compounds with the appearance of experimental signals, which cannot be attributed to NaN₃. It is very likely that a partial chemical transformation from NaN₃ to NaN₅ occurs at 19.6 GPa. NaN₅ is not stable at ambient conditions upon decompression. Our study indicates that NaN₅ can be formed by cold compression of NaN₃, providing a potential route for the synthesis of binary alkali pentazolate compounds.
Keywords	Raman spectroscopy ; X-ray diffraction ; cold ; crystal structure
Language	English
Dates of publication	2020-0824
Size	p. 19904-19910.
Publishing place	American Chemical Society
Document type	Article
Note	NAL-AP-2-clean
ISSN	1932-7455
DOI	10.1021/acs.jpcc.0c04107
Database	NAL-Catalogue (AGRICOLA)

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Article: Vibrational Properties and Polymerization of Corannulene under Pressure, Probed by Raman and Infrared Spectroscopies

Du, Mingrun / Dong, Jiajun / Zhang, Ying / Yang, Xigui / Li, Zepeng / Wang, Mingchao / Liu, Ran / Liu, Bo / Zhou, Qingjun / Wei, Tong / Liu, Bingbing

Journal of physical chemistry. 2019 Sept. 03, v. 123, no. 38

2019

Abstract: Here, we report a high-pressure study on corannulene up to 27.6 GPa using the diamond cell technique assisted by Raman and infrared spectroscopic measurements. The intermolecular interactions between corannulene are modulated upon compression, inducing ... ...

Abstract	Here, we report a high-pressure study on corannulene up to 27.6 GPa using the diamond cell technique assisted by Raman and infrared spectroscopic measurements. The intermolecular interactions between corannulene are modulated upon compression, inducing two transitions at 2.2 and 3.6 GPa. Above 11.4 GPa, the bowl-shaped corannulene is highly compressed and deformed and irreversibly polymerized because of cross-linking of the aromatic systems under pressure. Above 19.7 GPa, the sample is further polymerized and transformed into an amorphous sp²/sp³ mixed hydrocarbon phase. A comparison with planar coronene suggests that the molecular curvature may have little influence on the transformations of two-dimensional polycyclic aromatic hydrocarbons (PAHs) in the low-pressure range. Relative to closed-cage C₆₀, the open-cell corannulene is more unstable upon compression. Our results reveal the structural transformation of corannulene under pressure and present an important example for the high-pressure study of bowl-shaped PAHs.
Keywords	Raman spectroscopy ; chemical interactions ; crosslinking ; infrared spectroscopy ; polycyclic aromatic hydrocarbons ; polymerization ; spectral analysis ; vibrational properties
Language	English
Dates of publication	2019-0903
Size	p. 23674-23681.
Publishing place	American Chemical Society
Document type	Article
ISSN	1932-7455
DOI	10.1021/acs.jpcc.9b03261
Database	NAL-Catalogue (AGRICOLA)

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Article ; Online: Negative Volume Compressibility in Sc

Zhang, Ying / Yao, Mingguang / Du, Mingrun / Yao, Zhen / Wang, Yan / Dong, Jiajun / Yang, Zhenxing / Sundqvist, Bertil / Kováts, Éva / Pekker, Sándor / Liu, Bingbing

Journal of the American Chemical Society

2020 Volume 142, Issue 16, Page(s) 7584–7590

Abstract	According to the laws of thermodynamics, materials normally exhibit contraction or expansion along the directions of the applied pressure or tension. Here, we show that a man-made cocrystal of a metallofullerene and highly energetic cubane, with strained sp
Language	English
Publishing date	2020-04-14
Publishing country	United States
Document type	Journal Article
ZDB-ID	3155-0
ISSN	1520-5126 ; 0002-7863
ISSN (online)	1520-5126
ISSN	0002-7863
DOI	10.1021/jacs.0c01703
Database	MEDical Literature Analysis and Retrieval System OnLINE

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Article ; Online: Structural Stability and Deformation of Solvated Sm@C2(45)-C90 under High Pressure.

Cui, Jinxing / Yao, Mingguang / Yang, Hua / Liu, Ziyang / Liu, Shijie / Du, Mingrun / Li, Quanjun / Liu, Ran / Cui, Tian / Liu, Bingbing

Scientific reports

2016 Volume 6, Page(s) 31213

Abstract: Solvated fullerenes recently have been shown to exhibit novel compression behaviors compared with the pristine fullerenes. However, less attention has been focused on the large cage endohedral metallofullerenes. Here, we have firstly synthesized solvated ...

Abstract	Solvated fullerenes recently have been shown to exhibit novel compression behaviors compared with the pristine fullerenes. However, less attention has been focused on the large cage endohedral metallofullerenes. Here, we have firstly synthesized solvated Sm@C90 microrods by a solution drop-drying method, and then studied the transformations under high pressure. The pressure-induced structural evolutions of Sm@C90 molecules both undergo deformation and collapse. The band gaps of both samples decrease with increasing pressure. The trapped Sm atom plays a role in restraining the compression of the adjacent bonds. The solvent plays a role in protecting Sm@C90 against collapse in the region of 12-20 GPa, decreasing and postponing the change of band gap. Above 30 GPa, the carbon cages collapse. Released from 45 GPa, the compressed solvated Sm@C90 forms a new ordered amorphous carbon cluster (OACC) structure with metal atoms trapped in the units of amorphous carbon clusters, which is different from the OACC structure formed by compressing solvated C60 and C70. This discovery opens the door for the creation of new carbon materials with desirable structural and physical properties when suitable starting materials are selected.
Language	English
Publishing date	2016-08-09
Publishing country	England
Document type	Journal Article
ZDB-ID	2615211-3
ISSN	2045-2322 ; 2045-2322
ISSN (online)	2045-2322
ISSN	2045-2322
DOI	10.1038/srep31213
Database	MEDical Literature Analysis and Retrieval System OnLINE

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