On the use of symmetry in configurational analysis for the simulation of disordered solids

Mustapha, Sami; D’Arco, Philippe; Pierre, Marco De La; Noël, Yves; Ferrabone, Matteo; Dovesi, Roberto

doi:10.1088/0953-8984/25/10/105401

Cited by 45 publications

(67 citation statements)

References 35 publications

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“…This allows for explicitly considering compositions x = 0, 0.25, 0.5, 0.75, 1, 1.25, 1.5, 1.75, 2, 2.25, 2.5, 2.75, 3. Each intermediate term is represented by a number of independent atomic configurations that have been e ciently selected via symmetry-adapted Monte-Carlo (SA-MC) sampling, as recently proposed by Mustapha et al (2013) andD'Arco et al (2013). For all configurations, minimum energy structures have been calculated at the B3LYP level of theory, using all-electron Gaussian-type basis sets.…”

Section: Camentioning

confidence: 99%

“…The same computational setup has already been successfully applied for studying structural, energetic, spectroscopic, elastic and optical properties of the end-members grossular and Si-free katoite ,b, 2015, Mahmoud et al 2014, Orlando et al 2006, Pascale et al 2004, and of the grossular-andradite joint (De La Pierre et al 2013, Lacivita et al 2013. The results presented in the following provide new outlook on the relationship between excess mixing enthalpy and volume of the hydrogrossular solid solution.…”

Section: Camentioning

confidence: 99%

“…We address the reader to (D'Arco et al 2013) for a comprehensive theoretical treatment, and to ) for details about the mentioned computational options.…”

Section: Camentioning

confidence: 99%

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Hydrogrossular, Ca₃Al₂(SiO₄)_3–x(H₄O₄)_x: An ab initio investigation of its structural and energetic properties

Lacivita¹,

Mahmoud²,

Erba³

et al. 2015

American Mineralogist

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Structural and energetic properties of the grossular-katoite solid solution are studied with a full ab initio quantum chemical approach. An all-electron basis set and the hybrid B3LYP functional are used. Calculations are performed within the primitive cell of cubic garnets. The hydrogarnet substitution, SiO 4 $ H 4 O 4 , yields 136 symmetry-independent configurations ranging from triclinic to cubic symmetry. All of them have been structurally optimized, the relaxed geometries being characterized by pseudo-cubic conventional cells. At the present level of approximation, the most stable configurations constitute by far the largest contributions to the system properties. Considering only the most stable configurations, average geometrical features of the actual solid solution are closely approximated. The excess volume displays a highly non ideal behavior that is favorably compared with carefully analyzed and selected experimental data. The excess enthalpy deviates from the regular model; it draws an asymmetric function of composition with two minima that can be associated to structures or compositions observed in nature. Geometrical variations and distribution of the tetrahedra are analyzed. Calculations provide independent support to the use of a split-atom model for the experimental refinement of these compounds. The asymmetry of the enthalpy of mixing can be associated with two distinct distribution patterns of the tetrahedra. A certain asymmetry is recognized also between hydrogen interactions that develop from the insertion of Si in fully-hydrated katoite and of H in grossular. Hydrogen interactions in Si-free katoite are found to be weak as suggested by dramatic changes in the H environment associated with the introduction of SiO 4 tetrahedra.

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Section: Camentioning

confidence: 99%

Section: Camentioning

confidence: 99%

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Hydrogrossular, Ca₃Al₂(SiO₄)_3–x(H₄O₄)_x: An ab initio investigation of its structural and energetic properties

Lacivita¹,

Mahmoud²,

Erba³

et al. 2015

American Mineralogist

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“…Some experimental data are available in the study by Neill et al where they have analyzed lot of other original experimental work on lattice constants and refractive index for intermediate compositions, which will be used to compare and validate the proposed structural models of HG series. The structural and energetic properties of HG series were studied for primitive cell including the intermediate‐members by Lacivita et al with detail analysis on symmetry‐based approach of Mustapha et al…”

Section: Introductionmentioning

confidence: 99%

Structure and properties of hydrogrossular mineral series

2017

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The hydrogrossular (HG) mineral series (Ca3Al2(SiO4)3−x(OH)4x; 0≤x≤3) are water‐bearing minerals found in the upper part of the Earth's mantle and as well as on its surface. They are vital to the planet's hydrosphere under different hydrothermal conditions. The composition and structure of this mineral series are important in geoscience and share many commonalities with cement and clay materials. Other than the end‐members of the series grossular (x=0) and katoite (x=3) which have a cubic garnet structure, the structures of the intermediate‐members are totally unknown. We used large‐scale ab initio modeling to investigate the structures and properties for HG series for x=0, 0.5, 1, 1.5, 2, 2.5, 3. Results indicate that for x>0 and x<3, the structures are tetragonal or nearly tetragonal, which partially justify that this garnet family is known to be cubic or pseudocubic. We also show that there are structural changes related to the disorder introduced with the composition mixing of SiO4 tetrahedra and AlO6 octahedra in the series. Based on the models constructed, the mechanical and interband optical properties of the HG series are calculated. For grossular and katoite, results are in good agreement with the available experimental data. The calculated electronic structure, total bond order explains the atomistic origin of the change in the compressibility of the series. Careful analysis of patterns of these results indicates that the series can be roughly divided into three regions: region I (x=0‐0.75), region II (x=0.75‐2.25), and region III (x=2.25‐3) with high, intermediate, and low Si/H ratio respectively. We also point out the inappropriateness of using the ill‐defined concept of treating O4H4 as a compressible structural unit in interpreting the structure and properties of HG series. Furthermore, the phonon spectra of grossular and katoite are calculated.

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“…Recently, considerable experimental and theoretical efforts have been devoted to study solid solutions based on nitrides, in order to find new information about electronic and thermodynamic properties of metal/semiconductor systems . This has allowed the development of new experimental techniques and new algorithms for the study of solid solutions and other disordered systems . In the context of technological applications, ohmic and Schottky contacts were fabricated by vacuum thermal deposition for ultraviolet photodiode based on AlGaN solid solutions .…”

Section: Introductionmentioning

confidence: 99%

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

Ramírez-Montes

López‐Pérez

González-García

et al. 2015

Int J of Quantum Chemistry

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In this study, the results of structural parameters, electronic structure, and thermodynamic properties of the ZrxY1–xN solid solutions are presented. The effect of zirconium composition on lattice constant, and bulk modulus shows nonlinear dependence on concentration. Deviations of the lattice constant from Vegard's law and deviations of the bulk modulus from linear concentration dependence were found. Our findings indicate that the ZrxY1–xN solid solutions are metallic for x = 0.25, 0.5, 0.75. The calculated excess mixing enthalpy is positive over the entire zirconium composition range. The positive mixing enthalpies for ZrxY1–xN alloys indicate the existence of miscibility gaps and spinodal decompositions. The effect of temperature on the volume, bulk modulus, Debye temperature, and the heat capacity for ZrxY1–xN alloys were analyzed using the quasi‐harmonic Debye model. Results show that the heat capacity is slightly sensitive to composition as temperature increases. © 2015 Wiley Periodicals, Inc.

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On the use of symmetry in configurational analysis for the simulation of disordered solids

Cited by 45 publications

References 35 publications

Hydrogrossular, Ca₃Al₂(SiO₄)_3–x(H₄O₄)_x: An ab initio investigation of its structural and energetic properties

Hydrogrossular, Ca₃Al₂(SiO₄)_3–x(H₄O₄)_x: An ab initio investigation of its structural and energetic properties

Structure and properties of hydrogrossular mineral series

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

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On the use of symmetry in configurational analysis for the simulation of disordered solids

Cited by 45 publications

References 35 publications

Hydrogrossular, Ca3Al2(SiO4)3–x(H4O4)x: An ab initio investigation of its structural and energetic properties

Hydrogrossular, Ca3Al2(SiO4)3–x(H4O4)x: An ab initio investigation of its structural and energetic properties

Structure and properties of hydrogrossular mineral series

Theoretical prediction of the electronic and thermodynamic properties of YN‐ZrN solid solutions

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Hydrogrossular, Ca₃Al₂(SiO₄)_3–x(H₄O₄)_x: An ab initio investigation of its structural and energetic properties

Hydrogrossular, Ca₃Al₂(SiO₄)_3–x(H₄O₄)_x: An ab initio investigation of its structural and energetic properties