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17 papers
Structure maps for MAX phases formability revisited
Yiming Zhang, Yongjia Xu, Qing Huang +5
The extraordinary chemical diversity of MAX phases raises the question of how many and which novel ones are yet to be discovered. The conventional schemes rely either on executions…
Chemical-scissor-mediated structural editing of layered transition metal carbides
Haoming Ding, Youbing Li, Mian Li +12
Intercalation of non-van der Waals (vdW) layered materials can produce new 2D and 3D materials with unique properties, but it is difficult to achieve. Here, we describe a structura…
The Rendering from the Periodic System of the Elements on the stability, elastic, and electronic properties of M2AC phases
Erxiao Wu, Yiming Zhang, Mian Li +4
MAX phases are nanolaminated ternary materials that combine metallic and ceramic properties. Currently, the A-site elements replacement in traditional ones by later transition-meta…
Synthesis and thermal expansion of chalcogenide MAX phase Hf2SeC
Xudong Wang, Ke Chen, Erxiao Wu +7
Thermal expansion of MAX phases along different directions tended to be different because of the anisotropy of hexagonal crystals. Herein, a new Hf2SeC phase was synthesized and co…
Near-Room-Temperature Ferromagnetic Behavior of Single-Atom-Thick 2D Iron in Nanolaminated Ternary MAX Phases
Youbing Li, Jinghua Liang, Haoming Ding +13
Two dimensional (2D) ferromagnetic materials have attracted much attention in the fields of condensed matter physics and materials science, but their synthesis is still a challenge…
MAX Phase Zr2SeC and Its Thermal Conduction Behavior
Ke Chen, Xiaojing Bai, Xulin Mu +9
The elemental diversity is crucial to screen out ternary MAX phases with outstanding properties via tuning of bonding types and strength between constitutive atoms. As a matter of…
Molten salt synthesis of a nanolaminated Sc2SnC MAX Phase
Youbing Li, Yanqing Qin, Ke Chen +8
The MAX phases are a family of of ternary layered material with both metal and ceramic properties, and it is also precursor ma-terials for synthesis of two-dimensional MXenes. The…
Halogenated MXenes with Electrochemically Active Terminals for High Performance Zinc Ion Batteries
Mian Li, XinLiang Li, Guifang Qin +12
The class of two-dimensional metal carbides and nitrides known as MXenes offer a distinct manner of property tailoring for a wide range of applications. The ability to tune the sur…
The impacts of optimization algorithm and basis size on the accuracy and efficiency of variational quantum eigensolver
Xian-Hu Zha, Chao Zhang, Dengdong Fan +4
Variational quantum eigensolver (VQE) is demonstrated to be the promising methodology for quantum chemistry based on near-term quantum devices. However, many problems are yet to be…
The role of Hume-Rothery's rules play in the MAX phases formability
Yiming Zhang, Zeyu Mao, Qi Han +5
MAX phases are a family of layered, hexagonal-structure ternary carbides or nitrides of a transitional metal and an A-group element. What makes this type of material fascinating an…
A general Lewis acidic etching route for preparing MXenes with enhanced electrochemical performance in non-aqueous electrolyte
Youbing Li, Hui Shao, Zifeng Lin +14
Two-dimensional carbides and nitrides of transition metals, known as MXenes, are a fast-growing family of 2D materials that draw attention as energy storage materials. So far, MXen…
Multielemental single-atom-thick A layers in nanolaminated V2(Sn, A)C (A=Fe, Co, Ni, Mn) for tailoring magnetic properties
Youbing Li, Jun Lu, Mian Li +11
Tailoring of individual single-atom-thick layers in nanolaminated materials offers atomic-level control over material properties. Nonetheless, multielement alloying in individual a…
Synthesis of MAX Phases Nb2CuC and Ti2(Al0.1Cu0.9)N by A-site Replacement Reaction in Molten Salts
Haoming Ding, Youbing Li, Jun Lu +12
New MAX phases Ti2(AlxCu1-x)N and Nb2CuC were synthesized by A-site replacement by reacting Ti2AlN and Nb2AlC, respectively, with CuCl2 or CuI molten salt. X-ray diffraction, scann…
Tin+1Cn MXene with fully saturated and thermally stable Cl terminations
J. Lu, I. Persson, H. Lind +12
MXenes are a rapidly growing family of 2D materials that exhibit a highly versatile structure and composition, allowing for significant tuning of the material properties. These pro…
Element Replacement Approach by Reaction with Lewis Acidic Molten Salts to Synthesize Nanolaminated MAX Phases and MXenes
Mian Li, Jun Lu, Kan Luo +12
Nanolaminated materials are important because of their exceptional properties and wide range of applications. Here, we demonstrate a general approach to synthesize a series of Zn-b…
Theoretical studies on the impact of point defect on the structures of different uranium silicides
Miao He, Shiyu Du, Heming He +6
The structures, point defects and impacts of fission products for U3Si (\b{eta}-U3Si and γ-U3Si) and USi2 (α-USi2 and \b{eta}-USi2) are studied by first-principles calculations. Th…
The thermal and electrical properties of the promising semiconductor MXene Hf2CO2
Xian-Hu Zha, Qing Huang, Jian He +5
In this work, we investigate the thermal and electrical properties of oxygen-functionalized M2CO2 (M = Ti, Zr, Hf) MXenes using first-principles calculations. Hf2CO2 is found to ex…