arXiv subjects

Shiyu Du

Publications and source records attributed to Shiyu Du.

22 records · Page 2Linked to original sources

arXiv2019

Synthesis of MAX Phases Nb2CuC and Ti2(Al0.1Cu0.9)N by A-site Replacement Reaction in Molten Salts

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, scanning electron microscopy, and atomically-resolved scanning transmission electron microscopy showed complete A-site replacement in Nb2AlC, which lead to formation of Nb2CuC. However, the replacement of Al in Ti2AlN phase was only close to complete at Ti2(Al0.1Cu0.9)N. Density-functional theory calculations corroborated the structural stability of Nb2CuC and Ti2CuN phases. Moreover, the calculated cleavage energy in these Cu-containing MAX phases are weaker than in their Al-containing counterparts, indicating that they are precursor candidates for MXene derivation.

cond-mat.mtrl-sci↗

arXiv2019

Element Replacement Approach by Reaction with Lewis Acidic Molten Salts to Synthesize Nanolaminated MAX Phases and MXenes

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-based MAX phases and Cl-terminated MXenes originating from the replacement reaction between the MAX phase and the late transition metal halides. The approach is a top-down route that enables the late transitional element atom (Zn in the present case) to occupy the A site in the pre-existing MAX phase structure. Using this replacement reaction between Zn element from molten ZnCl2 and Al element in MAX phase precursors (Ti3AlC2, Ti2AlC, Ti2AlN, and V2AlC), novel MAX phases Ti3ZnC2, Ti2ZnC, Ti2ZnN, and V2ZnC were synthesized. When employing excess ZnCl2, Cl terminated MXenes (such as Ti3C2Cl2 and Ti2CCl2) were derived by a subsequent exfoliation of Ti3ZnC2 and Ti2ZnC due to the strong Lewis acidity of molten ZnCl2. These results indicate that A-site element replacement in traditional MAX phases by late transition metal halides opens the door to explore MAX phases that are not thermodynamically stable at high temperature and would be difficult to synthesize through the commonly employed powder metallurgy approach. In addition, this is the first time that exclusively Cl-terminated MXenes were obtained, and the etching effect of Lewis acid in molten salts provides a green and viable route to prepare MXenes through an HF-free chemical approach.

cond-mat.mtrl-sci↗

arXiv2017

Theoretical studies on the impact of point defect on the structures of different uranium silicides

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. The lattice parameters of U3Si and USi2 are calculated and the stability of different types of point defects is predicted by their formation energies. The results show that silicon vacancies are more prone to be produced than uranium vacancies in \b{eta}-USi2 matrix, while uranium vacancies are the most stable defects of other three types of crystallographic structures. The most favorable sites of fission products (strontium, barium, cerium and neodymium) are determined in this work as well. By calculating incorporation energies of fission products, we demonstrate that the uranium site is the most favored for all the fissions products. Comparing the structural changes influenced by different fission products, it is also found that the highest volume change is caused by barium interstitials. According to the current data, rare earth elements cerium and neodymium are found to be more stable than alkaline earth metals strontium and barium in a given nuclear matrix. Finally, it is also determined that in USi2 crystal lattice fission products tend to be stabilized in uranium substitution sites, while they are likely to form precipitates from the U3Si matrix. It is expected that this work may provide new insight into the mechanism for structural evolutions of silicide nuclear fuels in a reactor.

nucl-th↗

arXiv2015

The thermal and electrical properties of the promising semiconductor MXene Hf2CO2

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 exhibit a thermal conductivity better than MoS2 and phosphorene. The room temperature thermal conductivity along the armchair direction is determined to be 86.25-131.2 Wm-1K-1 with a flake length of 5-100 um, and the corresponding value in the zigzag direction is approximately 42% of that in the armchair direction. Other important thermal properties of M2CO2 are also considered, including their specific heat and thermal expansion coefficients. The theoretical room temperature thermal expansion coefficient of Hf2CO2 is 6.094x10-6 K-1, which is lower than that of most metals. Moreover, Hf2CO2 is determined to be a semiconductor with a band gap of 1.657 eV and to have high and anisotropic carrier mobility. At room temperature, the Hf2CO2 hole mobility in the armchair direction (in the zigzag direction) is determined to be as high as 13.5x103 cm2V-1s-1 (17.6x103 cm2V-1s-1), which is comparable to that of phosphorene. Broader utilization of Hf2CO2 as a material for nanoelectronics is likely because of its moderate band gap, satisfactory thermal conductivity, low thermal expansion coefficient, and excellent carrier mobility. The corresponding thermal and electrical properties of Ti2CO2 and Zr2CO2 are also provided here for comparison. Notably, Ti2CO2 presents relatively low thermal conductivity and much higher carrier mobility than Hf2CO2, which is an indication that Ti2CO2 may be used as an efficient thermoelectric material.

cond-mat.mtrl-sci↗