Elastic and electronic properties of Ti2Al(C N1−) solid solutions

Aryal, Sitaram; Sakidja, Ridwan; Ouyang, Lizhi; Ching, W. Y.

doi:10.1016/j.jeurceramsoc.2015.03.023

Cited by 18 publications

(10 citation statements)

References 44 publications

(55 reference statements)

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“…SQS work because they mimic (with a relatively small supercell) random configurations at least within a limited range around any given site. This approach has been previously used to look into mixing in the M, A and X sublattices of MAX phases [30][31][32][33][34][35][36]. SQS, however, are limited in that they assume a random(-like) state, precluding access to possibly ordered states.…”

Section: Alloy Theoretic Approaches To Mixing Energiesmentioning

confidence: 99%

Does aluminum play well with others? Intrinsic Al-A alloying behavior in 211/312 MAX phases

Arróyave

Talapatra

Duong

et al. 2016

Materials Research Letters

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The search for further control over the properties of MAX phases as well as the promise of discovering compounds with new functionalities has resulted in an increased interest in MAX solid solutions resulting from mixing in either the M, A, or X sublattices. The possibility of alloying MAX compounds not only enables finer tuning of their properties but can also be used to stabilize compounds that may otherwise be metastable in their pure state. In this letter, we present an ab initio-based investigation of the intrinsic alloying behavior in the A sublattice of Ti 2 (Al,A)C, Zr 2 (Al,A)C and Ti 3 (Al,A)C 2 MAX compounds. IMPACT STATEMENTIn this work, we present for the first time a comprehensive study of the intrinsic alloying tendencies in MAX solid solutions with (Al,A) mixing in the A sublattice. ARTICLE HISTORY

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Section: Alloy Theoretic Approaches To Mixing Energiesmentioning

confidence: 99%

Does aluminum play well with others? Intrinsic Al-A alloying behavior in 211/312 MAX phases

Arróyave

Talapatra

Duong

et al. 2016

Materials Research Letters

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“…This approach for mechanical properties has been successfully used by us in many different inorganic crystals and glasses [44,53–57]. …”

Section: Methods Of Electronic Structure and Properties Calculationmentioning

confidence: 99%

Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K₂Mg (H₂P₂O₇)₂·2H₂O

et al. 2017

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The electronic structure and interatomic bonding of pyrophosphate crystal K2Mg (H2P2O7)2·2H2O are investigated for the first time showing complex interplay of different types of bindings. The existing structure from single-crystal X-ray diffraction is not sufficiently refined, resulting in unrealistic short O─H bonds which is rectified by high-precision density functional theory (DFT) calculation. K2Mg (H2P2O7)2·2H2O has a direct gap of 5.22 eV and a small electron effective mass of 0.14 me. Detailed bond analysis between every pair of atoms reveals the complexity of various covalent, ionic, hydrogen bonding and bridging bonding and their sensitive dependence on structural differences. The K--O bonds are much weaker than Mg--O bonds and contributions from the hydrogen bonds are non-negligible. Quantitative analysis of internal cohesion in terms of total bond order density and partial bond order density divulges the relative importance of different types of bonding. The calculated optical absorptions show multiple peaks and a sharp Plasmon peak at 23 eV and a refractive index of 1.44. The elastic and mechanical properties show features unique to this low-symmetry crystal. Phonon calculation gives vibrational frequencies in agreement with reported Raman spectrum. These results provide new insights indicating that acidic pyrophosphates could have a variety of unrealized applications in advanced technology.

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“…The OLCAO method uses atomic orbitals for the basis function expansion and is particularly effective for the electronic structure of large complex systems. The combination of VASP for structural optimization and OLCAO for properties evaluation has been successfully demonstrate in many crystalline and noncrystalline materials, and also in complex biomolecular systems . In the present calculation, the basis consists of 1s, 2s, 2p, 3p, and 3d orbitals for Si and 1s, 2s, 2p orbitals for N and O.…”

Section: Electronic Structure and Interatomic Bondingmentioning

confidence: 99%

First‐principles study in an inter‐granular glassy film model of silicon nitride

et al. 2018

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Based on a previously constructed intergranular glassy film (IGF) model for bulk silicon nitride, a large periodic model of 3864 atoms containing 2 grains of different orientations from the main bulk β‐Si3N4 and 2 IGFs was fully relaxed using the ab initio density‐functional theory package VASP. The relaxed structure was then used to calculate the electronic structure, density of states, interatomic bonding, partial charge distribution, and electron localization using the OLCAO method. Analysis of the data focuses on the interfacial regions between bulk β‐Si3N4 and the Si‐O‐N glass layer with different orientations. The total bond order density (TBOD) is evaluated in different interfacial and bulk regions. We show minor differences in the internal cohesion between crystalline grains of different facets. However, the overall charges in the bulk crystal grains and in the glassy regions are electropositive which are balanced by the negatively charged interfacial region between the two. The presence of a less rigid glassy layer is the reason for structural flexibility in ceramics without a huge penalty in the steric energy. The optimization of the interfacial structure and bonding via the creation of defective sites is the atomic origin for the existence of the IGF in silicon nitride. The insights obtained from this detailed quantum mechanical analysis of a realistic IGF model are discussed including implications on the strength, fracture toughness, and processing methods. We also discuss the potential applications of our method to other complex materials systems.

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Elastic and electronic properties of Ti2Al(C N1−) solid solutions

Cited by 18 publications

References 44 publications

Does aluminum play well with others? Intrinsic Al-A alloying behavior in 211/312 MAX phases

Does aluminum play well with others? Intrinsic Al-A alloying behavior in 211/312 MAX phases

Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K₂Mg (H₂P₂O₇)₂·2H₂O

First‐principles study in an inter‐granular glassy film model of silicon nitride

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Elastic and electronic properties of Ti2Al(C N1−) solid solutions

Cited by 18 publications

References 44 publications

Does aluminum play well with others? Intrinsic Al-A alloying behavior in 211/312 MAX phases

Does aluminum play well with others? Intrinsic Al-A alloying behavior in 211/312 MAX phases

Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K2Mg (H2P2O7)2·2H2O

First‐principles study in an inter‐granular glassy film model of silicon nitride

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Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K₂Mg (H₂P₂O₇)₂·2H₂O