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Open AccessJournal ArticleDOI

Enhancing plasticity in high-entropy refractory ceramics via tailoring valence electron concentration

TLDR
In this article, a bottom-up design of high-entropy ceramics is proposed for realizing materials with unique combination of high hardness and fracture-resistance at elevated temperature.
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This article is published in Materials & Design.The article was published on 2021-11-01 and is currently open access. It has received 21 citations till now. The article focuses on the topics: Brittleness & Valence electron.

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High-entropy ceramics: Review of principles, production and applications

TL;DR: High-entropy ceramics with five or more cations have recently attracted significant attention due to their superior properties for various structural and functional applications as mentioned in this paper, and significant efforts were started to increase the entropy, minimize the Gibbs free energy, and achieve stable single-phase high-entropically stable ceramic films.
Journal ArticleDOI

Temperature-dependent elastic properties of binary and multicomponent high-entropy refractory carbides

TL;DR: In this article, the second-order elastic constants are calculated by least-square fitting of the analytical expressions of stress/strain relationships to simulation results obtained from three tensile and three shear deformation modes.
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Microstructural damage evolution of (WTiVNbTa)C5 high-entropy carbide ceramics induced by self-ions irradiation

TL;DR: In this paper , high-entropy carbide ceramics (WTiVNbTa) were prepared by spark plasma sintering and irradiated with 1.0 MeV C-ions at room temperature (RT) and 650 ℃.
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Development of ultrahigh-entropy ceramics with tailored oxidation behavior

TL;DR: In this article, the development of 6+ multi-cation high-entropy carbides (UHECs) containing 6+ principal elements with greater combinatorial possibilities was proposed.
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Liquid phase assisted synthesis of (Ti,V,Nb,Ta,W)C-Ni high entropy carbide cermets by conventional pressureless sintering

TL;DR: In this article , two-phase fully dense high entropy carbide (HEC) cermets were successfully prepared following the conventional cemented carbide/cermet processing route, and the phase evolution was investigated at seven different sintering temperatures in the 900 − 1420°C window.
References
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Journal ArticleDOI

Generalized Gradient Approximation Made Simple

TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
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Projector augmented-wave method

TL;DR: An approach for electronic structure calculations is described that generalizes both the pseudopotential method and the linear augmented-plane-wave (LAPW) method in a natural way and can be used to treat first-row and transition-metal elements with affordable effort and provides access to the full wave function.
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VMD: Visual molecular dynamics

TL;DR: VMD is a molecular graphics program designed for the display and analysis of molecular assemblies, in particular biopolymers such as proteins and nucleic acids, which can simultaneously display any number of structures using a wide variety of rendering styles and coloring methods.
Journal ArticleDOI

Polymorphic transitions in single crystals: A new molecular dynamics method

TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.
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