4.6 Article

First-principles study of the lattice vibration, elastic anisotropy and thermodynamical properties of Tantalum Silicide with the different crystal structures

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Materials Science, Ceramics

Influence of high pressure on the structure, hardness and brittle-to-ductile transition of NbSi2 ceramics

D. L. Pu et al.

Summary: This study applies first-principles calculations to investigate the impact of pressure on the properties of NbSi2. It is found that increasing pressure results in higher hardness and elastic modulus of NbSi2, as well as induces a transition from brittleness to ductility in different phases. The enhancement of mechanical properties is attributed to the increased electronic hybridization between Nb and Si under pressure, demonstrated by chemical bonding interactions.

CERAMICS INTERNATIONAL (2021)

Article Materials Science, Multidisciplinary

Explorations of electronic, elastic and thermal properties of tetragonal TM4N3 (TM=V, Nb and Ta) nitrides

Xinyu Wang et al.

Summary: First-principles calculations were used to investigate the electronic, elastic, and thermal properties of tetragonal TM4N3 (TM=V, Nb, Ta) nitrides. The results showed that these nitrides are mechanically stable and ductile, with anisotropic elastic and thermal properties. The anisotropy order in elastic modulus and minimum thermal conductivity for TM4N3 (TM=V, Nb, Ta) nitrides is V4N3 > Nb4N3 > Ta4N3.

MATERIALS TODAY COMMUNICATIONS (2021)

Article Physics, Condensed Matter

The magnetic behaviors and magnetocaloric effect of a nano-graphene bilayer: A Monte Carlo study

Lei Sun et al.

Summary: The influence of exchange couplings and the applied magnetic field on the magnetic behaviors and magnetocaloric effect of a ferromagnetic mixed-spin nano-graphene bilayer was investigated using Monte Carlo simulation. It was found that magnetic behaviors can be enhanced by increasing exchange couplings and the applied magnetic field. The maximum values of magnetic entropy change and adiabatic temperature change were found to increase near the critical temperature, with values increasing as exchange couplings decrease or applied magnetic field increases.

SUPERLATTICES AND MICROSTRUCTURES (2021)

Article Physics, Multidisciplinary

The vacancy defects and oxygen atoms occupation effects on mechanical and electronic properties of Mo5Si3 silicides

Jiaying Chen et al.

Summary: This study systematically investigates the effect of vacancy and oxygen occupation on the elastic properties and brittle-or-ductile behavior of Mo5Si3 using first-principles calculations. It is found that different vacancy defects and oxygen occupation weaken the deformation resistance and hardness of Mo5Si3, leading to a transition from brittle to ductile behavior. The weaker O-Mo bond in the O-Si2 model is a contributing factor for the excellent ductile behavior observed in Mo5Si3.

COMMUNICATIONS IN THEORETICAL PHYSICS (2021)

Article Materials Science, Multidisciplinary

Structural, electronic, mechanical and thermodynamic properties of Cr-Si binary silicides from first-principles investigations

Y. Pan et al.

Summary: Cr-Si binary silicides are promising advanced functional materials widely used in semiconductors, thermoelectric, and high temperature industries. Structural, mechanical, electronic, and thermodynamic properties of Cr-Si silicides were studied using first-principles. A novel Cr2Si orthorhombic structure was predicted and different silicides showed varying properties, with Cr3Si having larger moduli but Cr2Si exhibiting better ductility and plasticity. These findings provide insight into the comprehensive properties of Cr-Si silicides and guide future improvements in their performance.

VACUUM (2021)

Article Chemistry, Physical

Study on structural, mechanical, electronic properties and Debye temperature of four NbN structures

Ruike Yang et al.

Summary: A new structure of NbN (P62m-NbN) was predicted using first-principles density functional theory calculations, and its stability was compared with other known structures under various pressures. The physical properties and compressibility of different structures at different pressures were analyzed, revealing discrepancies in their behaviors.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2021)

Article Physics, Multidisciplinary

Insight into dynamic magnetic properties of YMnO3/FM bilayer in a time-dependent magnetic field

Chun-lu Chang et al.

Summary: A mixed-spin Ising model is constructed using Monte Carlo simulation to investigate the dynamic magnetic properties of antiferromagnetic/ferromagnetic YMnO3/FM bilayer under a time-dependent magnetic field. Numerical results of the dynamic order parameter, susceptibility, internal energy, and critical temperature under different physical parameters are obtained, along with discussions on the phase diagrams and hysteresis loops of the system.

EUROPEAN PHYSICAL JOURNAL PLUS (2021)

Article Materials Science, Multidisciplinary

Insight into anisotropies in mechanical and thermal properties of AGdS2 (A = alkali metals) ternary gadolinium sulfides

Yonghua Duan et al.

Summary: The mechanical and thermal properties of ternary gadolinium sulfides AGdS(2) show anisotropic characteristics, with CsGdS2 > RbGdS2 > KGdS2 > NaGdS2 in both elastic modulus and thermal properties. This research provides insights into the variations in mechanical and thermal behaviors of AGdS2 ternary gadolinium sulfides, which could impact their mechanical durability and service life during synthesis and applications.

MATERIALS TODAY COMMUNICATIONS (2021)

Article Materials Science, Multidisciplinary

Insights into electronic and optical properties of AGdS2 (A = Li, Na, K, Rb and Cs) ternary gadolinium sulfides

Ying Wu et al.

Summary: This study systematically discussed the structural, electronic and optical properties of AGdS2 ternary gadolinium sulfides using first-principles calculations. The results show that they are indirect band-gap semiconductors suitable for longer wavelength lasers.

OPTICAL MATERIALS (2021)

Article Nanoscience & Nanotechnology

Shape and Orientation Controlled Hydrothermal Synthesis of Silicide and Metal Dichalcogenide on a Silicon Substrate

Sohail Ahmed et al.

ACS APPLIED MATERIALS & INTERFACES (2020)

Article Chemistry, Physical

Low Work Function Ytterbium Silicide Contact for Doping-Free Silicon Solar Cells

Jinyoun Cho et al.

ACS APPLIED ENERGY MATERIALS (2020)

Article Materials Science, Ceramics

Insight into the structures, melting points, and mechanical properties of NbSi2 from first-principles calculations

Shuang-Lun Wang et al.

JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2019)

Article Chemistry, Inorganic & Nuclear

U1.33T4Al8Si2 (T = Ni, Co): Complex Uranium Silicides Grown from Aluminum/Gallium Flux Mixtures

Ashini S. Jayasinghe et al.

INORGANIC CHEMISTRY (2019)

Article Materials Science, Ceramics

Oxidation behavior of ytterbium silicide

Toshihisa Miyazaki et al.

CERAMICS INTERNATIONAL (2019)

Article Materials Science, Ceramics

A first-principles prediction of anisotropic elasticity and thermal properties of potential superhard WB3

Weizong Bao et al.

CERAMICS INTERNATIONAL (2018)

Article Chemistry, Multidisciplinary

Insight into the electronic and thermodynamic properties of NbSi2 from first-principles calculations

Shuanglun Wang et al.

RSC ADVANCES (2018)

Article Chemistry, Multidisciplinary

A first-principles study of the properties of four predicted novel phases of AlN

Ruike Yang et al.

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS (2017)

Article Physics, Applied

Phase stability, mechanical and optoelectronic properties of two novel phases of AlN

Ruike Yang et al.

MODERN PHYSICS LETTERS B (2017)

Article Physics, Condensed Matter

First-principles study on phases of AlP

Ruike Yang et al.

SOLID STATE COMMUNICATIONS (2017)

Article Materials Science, Ceramics

ZrB2: Adjusting the phase structure to improve the brittle fracture and electronic properties

Yong Pan et al.

CERAMICS INTERNATIONAL (2017)

Article Materials Science, Multidisciplinary

Prediction of New Structure, Phase Transition, Mechanical, and Thermodynamic Properties of Nb3Si

Yong Pan

ADVANCED ENGINEERING MATERIALS (2017)

Article Chemistry, Physical

Anisotropic elastic properties of the Ca-Pb compounds

Y. H. Duan et al.

JOURNAL OF ALLOYS AND COMPOUNDS (2014)

Article Materials Science, Ceramics

Densification of ZrB2-TaSi2 and HfB2-TaSi2 Ultra-High-Temperature Ceramic Composites

Laura Silvestroni et al.

JOURNAL OF THE AMERICAN CERAMIC SOCIETY (2011)