Density Functional Study of Structural, Mechanic, Thermodynamic and Dynamic Properties of SiGe Alloys

Langueur, H.; Kassali, K.; Lebgaa, N.

doi:10.1166/jctn.2013.2662

Cited by 10 publications

(6 citation statements)

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“…It has been proven to describe the SiGe system accurately [ 26 , 29 ] and widely used in simulations of SiGe superlattice [ 30 ], nanoporous SiGe [ 31 ], and Si/Ge nanotubes [ 32 ]. Depending on the Ge content, the lattice constants of Si 100− x Ge x alloy ( x : mole fraction percent of Ge) can be fitted by [ 33 ]: The calculated equilibrium lattice constants of Si 100− x Ge x by Tersoff potential are present in Fig. 2 , which shows a good agreement with the fitting curve.…”

Section: Simulation Methodsmentioning

confidence: 87%

Atomic simulation of crystal orientation and workpiece composition effect on nano-scratching of SiGe alloy

Liu

Sheng³

et al. 2023

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Silicon–germanium (SiGe) alloy is a new semiconductor material of great interest in thermoelectric devices, optoelectronic devices, infrared detectors, and semiconductor industry. In the present work, molecular dynamics simulation was conducted to investigate the deformation behavior in nano-scratching of SiGe alloy. The effect of scratching direction and Ge composition on material removal mechanism was discussed, aiming to understand the nanoscale deformation mechanism of SiGe alloy. The simulation results indicate that the machining direction and Ge composition have significant influences on the atomic flow and chip formation during nano-scratching. Besides, less subsurface damage and elastic recovery are observed when scratching along the (011)[100] direction with higher Ge composition. The highest crystal purity of the machined surface is achieved when scratching on the Si60Ge40 workpiece. Furthermore, the Ge composition has a significant influence on the workpiece temperature due to the variation of the thermal conductivity of the workpiece. This work could enrich the understanding of the deformation mechanism of SiGe alloy during nanoscale machining and open a potential to improve the machining performance of multicomponent semiconductor materials.

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Section: Simulation Methodsmentioning

confidence: 87%

Atomic simulation of crystal orientation and workpiece composition effect on nano-scratching of SiGe alloy

Liu

Sheng³

et al. 2023

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“…Therefore, it is crucial to test whether the proposed derivatives ( 2H , 6H , 7H , and 9H ) satisfy the ADME prerequisites as anticancer drugs. The final step in drug design and drug discovery is to perform quantitative structure–activity relationships (QSAR) using the multilinear regression statistical approach that predicts the antitumor activity as a function of the quantum chemical parameters from quantum chemical computation and the physicochemical parameters from virtual screening and drug-like computation [ 7 , 24 , 32 , 33 , 34 , 35 , 36 , 37 ]. In medicinal chemistry, there is a principle indicating that structurally similar molecules may have similar biological activities [ 38 ].…”

Section: Introductionmentioning

confidence: 99%

A Computational QSAR, Molecular Docking and In Vitro Cytotoxicity Study of Novel Thiouracil-Based Drugs with Anticancer Activity against Human-DNA Topoisomerase II

Khaled

Elshakre

Noamaan

et al. 2022

IJMS

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Computational chemistry, molecular docking, and drug design approaches, combined with the biochemical evaluation of the antitumor activity of selected derivatives of the thiouracil-based dihydroindeno pyrido pyrimidines against topoisomerase I and II. The IC50 of other cell lines including the normal human lung cell line W138, lung cancer cell line, A549, breast cancer cell line, MCF-7, cervical cancer, HeLa, and liver cancer cell line HepG2 was evaluated using biochemical methods. The global reactivity descriptors and physicochemical parameters were computed, showing good agreement with the Lipinski and Veber’s rules of the drug criteria. The molecular docking study of the ligands with the topoisomerase protein provides the binding sites, binding energies, and deactivation constant for the inhibition pocket. Various biochemical methods were used to evaluate the IC50 of the cell lines. The QSAR model was developed for colorectal cell line HCT as a case study. Four QSAR statistical models were predicted between the IC50 of the colorectal cell line HCT to correlate the anticancer activity and the computed physicochemical and quantum chemical global reactivity descriptors. The predictive power of the models indicates a good correlation between the observed and the predicted activity.

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“…Quantitative Structure Activity Relationships (QSARs) [8,25,[31][32][33][34][35][36] attempt to establish a correlation between the physicochemical parameters of chemical structures and their biological activity. There is a general principle of medicinal chemistry on which QSAR is based which connects the biological activity of a compound to its molecular structure, which states that structurally similar molecules may have similar biological activities [37].…”

Section: Introductionmentioning

confidence: 99%

Density Functional Theory, Chemical Reactivity, Pharmacological Potential and Molecular Docking of Dihydrothiouracil-Indenopyridopyrimidines with Human-DNA Topoisomerase II

Elshakre

Noamaan

Moustafa

et al. 2020

IJMS

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In this work, three computational methods (Hatree-Fock (HF), Møller–Plesset 2 (MP2), and Density Functional Theory (DFT)) using a variety of basis sets are used to determine the atomic and molecular properties of dihydrothiouracil-based indenopyridopyrimidine (TUDHIPP) derivatives. Reactivity descriptors of this system, including chemical potential (µ), chemical hardness (η), electrophilicity (ω), condensed Fukui function and dual descriptors are calculated at B3LYP/6-311++ G (d,p) to identify reactivity changes of these molecules in both gas and aqueous phases. We determined the molecular electrostatic surface potential (MESP) to determine the most active site in these molecules. Molecular docking study of TUDHIPP with topoisomerase II α and β is performed, predicting binding sites and binding energies with amino acids of both proteins. Docking studies of TUDHIPP versus etoposide suggest their potential as antitumor candidates. We have applied Lipinski, Veber’s rules and analysis of the Golden triangle and structure activity/property relationship for a series of TUDHIPP derivatives indicate that the proposed compounds exhibit good oral bioavailability. The comparison of the drug likeness descriptors of TUDHIPP with those of etoposide, which is known to be an antitumor drug, indicates that TUDHIPP can be considered as an antitumor drug. The overall study indicates that TUDHIPP has comparable and even better descriptors than etoposide proposing that it can be as effective antitumor drug, especially 2H, 6H and 7H compounds.

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Density Functional Study of Structural, Mechanic, Thermodynamic and Dynamic Properties of SiGe Alloys

Cited by 10 publications

References 0 publications

Atomic simulation of crystal orientation and workpiece composition effect on nano-scratching of SiGe alloy

Atomic simulation of crystal orientation and workpiece composition effect on nano-scratching of SiGe alloy

A Computational QSAR, Molecular Docking and In Vitro Cytotoxicity Study of Novel Thiouracil-Based Drugs with Anticancer Activity against Human-DNA Topoisomerase II

Density Functional Theory, Chemical Reactivity, Pharmacological Potential and Molecular Docking of Dihydrothiouracil-Indenopyridopyrimidines with Human-DNA Topoisomerase II

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