Computational study of mechanical stability and phonon properties of MXenes Mo2ScC2T2 (T = O and F): 2D materials

E. Bolen; E. Deligoz

doi:10.1063/5.0055701

Kinetics and mechanical stability of the fibril state control fibril formation time of polypeptide chains: A computational study

The Journal of Chemical Physics ◽

10.1063/1.5028575 ◽

2018 ◽

Vol 148 (21) ◽

pp. 215106 ◽

Cited By ~ 11

Author(s):

Maksim Kouza ◽

Nguyen Truong Co ◽

Mai Suan Li ◽

Sebastian Kmiecik ◽

Andrzej Kolinski ◽

...

Keyword(s):

Mechanical Stability ◽

Computational Study ◽

Fibril Formation ◽

Formation Time ◽

State Control ◽

Polypeptide Chains

Download Full-text

Computational study on unconventional superconductivity and mechanical properties of novel antiferrromagnetic (Ca,Sr,Ba)Fe2Bi2 compounds

International Journal of Modern Physics B ◽

10.1142/s0217979219503417 ◽

2019 ◽

Vol 33 (28) ◽

pp. 1950341

Author(s):

D. S. Jayalakshmi ◽

M. Sundareswari ◽

E. Viswanathan ◽

D. Hemanand ◽

Venkat Pranesh

Keyword(s):

Free Energy ◽

Transport Theory ◽

Mechanical Stability ◽

Computational Study ◽

Anisotropy Constant ◽

Coupling Factor ◽

The Novel ◽

Electron Phonon Coupling ◽

Constant Relaxation Time ◽

Electron Transport Properties

The ab initio calculation is performed to investigate about the structural and the electron transport properties of the experimentally reported (parent) compounds viz., BaFe2As2, SrFe2As2, CaFe2As2 and the novel compounds which are anticipated from our computational work namely BaFe2Bi2, SrFe2Bi2, CaFe2Bi2 with different magnetic order. The space group of the reported compounds is I4/mmm (139) and belong to ThCr2Si2 type. The formation energies of the reported compounds are compared in the anti-ferromagnetic (AFM), nonmagnetic (NM) and ferromagnetic (FM) orders. From the comparison, it reveals that the anti-ferro magnetism is the stabled state for the reported compounds. At ambient temperature with constant relaxation time, the resistivity, power factor, Seebeck coefficient and electrical conductivity are computed by using BoltzTraP transport theory code. To explain the superconducting nature of the novel compounds the transition temperature (T[Formula: see text]), electron–phonon coupling factor and Debye temperature are calculated and presented. The mechanical stability of the compounds is examined by using Young’s, bulk and shear modulus, anisotropy constant and Poisson’s ratio which are calculated by using Tetra-elastic code. The Mechanical Temperament of these compounds is analyzed by using Pugh’s ratio. The ELATE tool is used to visualize the elastic properties of these compounds. The thermodynamical stability of the compounds is examined by using Gibbs free energy, vibrational Helmholtz free energy and entropy which are calculated by using Gibbs2 code. All the properties of the theoretically predicted (novel) compounds are analyzed and compared with their parent (experimentally reported) compounds.

Download Full-text

Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05342a ◽

2018 ◽

Vol 20 (43) ◽

pp. 27611-27620 ◽

Cited By ~ 12

Author(s):

Armin Taheri ◽

Carlos Da Silva ◽

Cristina H. Amon

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Tensile Strain ◽

2D Materials ◽

Two Dimensional ◽

First Principles Study ◽

Biaxial Tensile ◽

Biaxial Tensile Strain ◽

Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

Download Full-text

Transforming Ti3C2Tx MXene into nanoscale ionic materials via an electrical interaction strategy

Journal of Materials Chemistry A ◽

10.1039/d1ta01744f ◽

2021 ◽

Author(s):

Dechao Wang ◽

Hailong Ning ◽

Yangyang Xin ◽

Yudeng Wang ◽

Xiaoqian Li ◽

...

Keyword(s):

Mechanical Stability ◽

2D Materials ◽

Two Dimensional ◽

Ionic Materials ◽

Tremendous Amount ◽

Interaction Strategy

MXenes, an emerging class of two-dimensional (2D) materials, have driven a tremendous amount of research due to their fascinating properties, including excellent metallic conductivities, favorable mechanical stability and easily tailorable...

Download Full-text

Mechanical anisotropy of two-dimensional metamaterials: a computational study

Nanoscale Advances ◽

10.1039/c9na00312f ◽

2019 ◽

Vol 1 (8) ◽

pp. 2891-2900 ◽

Cited By ~ 1

Author(s):

Ning Liu ◽

Mathew Becton ◽

Liuyang Zhang ◽

Keke Tang ◽

Xianqiao Wang

Keyword(s):

Mechanical Properties ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Computational Study ◽

2D Materials ◽

Mechanical Anisotropy ◽

Coarse Grained ◽

Two Dimensional ◽

Geometrical Factors ◽

Dynamics Simulations

Mechanical properties, especially negative Poisson's, of 2D sinusoidal lattice metamaterials based on 2D materials depends highly on both geometrical factors and tuned mechanical anisotropy according to our generic coarse-grained molecular dynamics simulations.

Download Full-text

Computational Study on the Mechanical Stability of Novel Sn/C Composite Particulate Structure as Potential Anodes for Rechargeable Na Ion Battery

ECS Meeting Abstracts ◽

10.1149/ma2013-01/7/389 ◽

2013 ◽

Keyword(s):

Mechanical Stability ◽

Computational Study

Download Full-text

Recent Developments in All-Solid-State Micro-Supercapacitors Based on Two-Dimensional Materials

10.5772/intechopen.94535 ◽

2020 ◽

Author(s):

Minu Mathew ◽

Sithara Radhakrishnan ◽

Chandra Sekhar Rout

Keyword(s):

Solid State ◽

Mechanical Stability ◽

2D Materials ◽

High Surface ◽

High Surface Area ◽

Diffusion Path ◽

Redox Activity ◽

Good Surface ◽

Recent Developments ◽

On Chip

Owing to their unique features such as high surface area, rich electroactive sites, ultrathin thickness, excellent flexibility and mechanical stability and multiple surface functionalities enables outstanding electrochemical response which provides high energy and power density supercapacitors based on them. Also, the Van der Waals gap between layered 2D materials encourages the fast ion transport with shorter ion diffusion path. 2D materials such as MXenes, graphene, TMDs, and 2D metal–organic frame work, TMOs/TMHs materials, have been described with regard to their electrochemical properties for MSCs. We have summarized the recent progress in MSC based on well-developed 2D materials-based electrodes and its potential outcomes with different architectures including interdigitated pattern, stacked MSC and 3D geometries for on-chip electronics. This chapter provides a brief overview of the recent developments in the field of 2D material based all-solid-state microsupercapacitors (MSCs). A brief note on the MSC device configuration and microfabrication methods for the microelectrodes have been discussed. Taking advantage of certain 2D materials such as 2D MXenes, TMDs, TMOs/TMHs that provide good surface chemistry, tunable chemical and physical properties, intercalation, surface modification (functionalization), heterostructures, phase transformations, defect engineering etc. are beneficial for enhancement in pseudocapacitance as it promotes the redox activity.

Download Full-text