Predicting whether a material is ductile or brittle

Thompson, Robert P.; Clegg, William

doi:10.1016/j.cossms.2018.04.001

Cited by 76 publications

(29 citation statements)

References 74 publications

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“…The former property unequivocally suggests the ductile nature of these materials, and the positive nature of C P is expected of any ductile metals, such as Ni or Al, for example (Kamran et al, 2009;Ivanovskii, 2012). This may be consistent with the observation that materials that feature metallic bonding exhibit a positive Cauchy pressure (Thompson and Clegg, 2018). From the mean values of Poisson's ratio σ (values between 0.32 and 0.38 in Table S6), it is obvious that the chemical bonding between metal ions and Cl is increasingly ionic across the series from Cs 2 AgRhCl 6 to Rb 2 AgRhCl 6 to K 2 AgRhCl 6 to Li 2 AgRhCl 6 , given that σ is close to 0.1 -0.28 for covalent materials (Haines et al, 2001).…”

Section: Mechanical (Elastic) Propertiessupporting

confidence: 71%

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

Varadwaj

Marques

2020

Front. Chem.

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A-Site doping with alkali ions, and/or metal substitution at the B and B ′-sites, are among the key strategies in the innovative development of A 2 BB ′ X 6 halide double perovskite semiconducting materials for application in energy and device technologies. To this end, we have investigated an intriguing series of five halide-based non-toxic systems, A 2 AgRhCl 6 (A = Li, Na, K, Rb, and Cs), using density functional theory at the SCAN-rVV10 level. The lattice stability and bonding properties emanating from this study of A 2 AgRhCl 6 matched well with those that have already been synthesized, characterized and discussed [viz. Cs 2 AgBiX 6 (X = Cl, Br)]. Exploration of traditional and recently proposed tolerance factors has enabled us to identify A 2 AgRhCl 6 (A = K, Rb and Cs) as stable double perovskites. The band structure and density of states calculations suggested that the electronic transition from the top of the valence band [Cl(3p)+Rh(4d)] to the bottom of the conduction band [(Cl(3p)+Rh(4d)] is inherently direct at the X-point of the first Brillouin zone. The (non-spin polarized) bandgap of these materials was found in the range 0.57-0.65 eV with SCAN-rVV10, which were substantially smaller than those computed with hybrid HSE06 and PBE0, and quasi-particle GW methods. This, together with the appreciable refractive index and high absorption coefficient in the region covering the range 1.0-4.5 eV, enabled us to demonstrate that A 2 AgRhCl 6 (A = K, Rb, and Cs) are likely candidate materials for photoelectric applications. The results of our phonon calculations at the harmonic level suggested that the Cs 2 AgRhCl 6 is the only system that is dynamically stable (no imaginary frequencies found around the high symmetry lines of the reciprocal lattice), although the elastic moduli properties suggested all five systems examined are mechanically stable. Keywords: A 2 AgRhCl 6 halide double perovskites, first-principles studies, optoelectronic properties, geometrical, dynamical and mechanical stabilities, DOS and band structures Varadwaj and Marques Stable Halide Double Perovskites

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Section: Mechanical (Elastic) Propertiessupporting

confidence: 71%

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

Varadwaj

Marques

2020

Front. Chem.

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“…In other words, CsPbI 3 can withstand fracture longer than CsPbBr 3 and CsPbCl 3 under compression. Their deformation behavior can also be quantified by measuring Pugh ratio and normalized Cauchy pressure [53]. The Pugh ratio criterion [54] suggests that the materials show ductile nature when B/G ratio is greater than 1.75; otherwise, they exhibit brittle nature.…”

Section: Resultsmentioning

confidence: 99%

Isosymmetric compression of cubic halide perovskites $$\mathrm{ABX}_{3}$$ ($$A=K, Rb, Cs$$; $$B=Ge, Sn, Pb$$ and $$X=Cl,Br,I$$)-influence of cation–anion exchange: a first principle study

Lamichhane

Ravindra

2021

SN Appl. Sci.

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Halide perovskites are potential candidates for their use in solar cells. In this study, an investigation of the structural, mechanical and electro-optical properties of $$\mathrm{ABX}_{3}$$ ABX 3 ($$A=K, Rb, Cs$$ A = K , R b , C s ; $$B=Ge, Sn, Pb$$ B = G e , S n , P b and $$X=Cl,Br,I$$ X = C l , B r , I ), under isosymmetric compression, is presented. All the calculations are performed with generalized gradient approximation schemes. We have examined the effect of cation and anion substitution on their overall properties.

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“…These empirical observations implicate G/B as explaining well brittle or tough behaviour [19,26]. Pugh's criterion is the most widely used model to predict plastic behaviour of materials [27].…”

Section: Elasticity and Ductility Criteriamentioning

confidence: 99%

Concept of Phase Transition Based on Elastic Systematics

Nnamchi¹,

Obayi²

2019

Elasticity of Materials - Basic Principles and Design of Structures

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The use of elastic constants systematics to describe fundamental properties of engineering materials has made materials science education and its related subjects increasingly important not only for manufacturing engineers but also for mankind at large. In this chapter, we present actual scaling of phase transition-driven considerations, such as martensitic transformation and transformable shape memory formation via elastic constant systematics. The scaling in terms of the simple and polycrystals mechanical stability criteria based on the elastic moduli and an acoustic anisotropy is in good agreement with novel experimental data from the literatures, and further, a long-standing concern in predicting polycrystalline elastic constants was considered beyond the commonly encountered criteria.

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Predicting whether a material is ductile or brittle

Cited by 76 publications

References 74 publications

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

The Cs2AgRhCl6 Halide Double Perovskite: A Dynamically Stable Lead-Free Transition-Metal Driven Semiconducting Material for Optoelectronics

Isosymmetric compression of cubic halide perovskites $$\mathrm{ABX}_{3}$$ ($$A=K, Rb, Cs$$; $$B=Ge, Sn, Pb$$ and $$X=Cl,Br,I$$)-influence of cation–anion exchange: a first principle study

Concept of Phase Transition Based on Elastic Systematics

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