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Literature DB >> 9977479

Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO2 alpha -quartz and stishovite.

Abstract

Year: 1995 PMID： 9977479 DOI： 10.1103/physrevb.51.8610

Source DB: PubMed Journal: Phys Rev B Condens Matter ISSN： 0163-1829

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8 in total

1. A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions.

Authors: Sheng-Hai Zhu; Han Qin; Wei Zeng; Ying-Meng Cai; Xu-Yang Jin; Yu-Hang Wang; Fu-Sheng Liu; Bin Tang; Qi-Jun Liu
Journal: J Mol Model Date: 2019-06-07 Impact factor: 1.810

2. Vibrational, thermodynamic, and dielectric properties of ε-CL-20: first-principles calculations.

Authors: Dan Hong; Wei Zeng; Han Qin; Cheng-Lu Jiang; Fu-Sheng Liu; Bin Tang; Qi-Jun Liu
Journal: J Mol Model Date: 2020-02-04 Impact factor: 1.810

3. Structural, mechanical, spectroscopic and thermodynamic characterization of the copper-uranyl tetrahydroxide mineral vandenbrandeite.

Authors: Francisco Colmenero; Jakub Plášil; Joaquín Cobos; Jiří Sejkora; Vicente Timón; Jiří Čejka; Ana María Fernández; Václav Petříček
Journal: RSC Adv Date: 2019-12-09 Impact factor: 4.036

4. Electron-Beam Manipulation of Silicon Dopants in Graphene.

Authors: Mukesh Tripathi; Andreas Mittelberger; Nicholas A Pike; Clemens Mangler; Jannik C Meyer; Matthieu J Verstraete; Jani Kotakoski; Toma Susi
Journal: Nano Lett Date: 2018-07-03 Impact factor: 11.189

5. Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite.

Authors: Francisco Colmenero; Jakub Plášil; Joaquín Cobos; Jiří Sejkora; Vicente Timón; Jiří Čejka; Laura J Bonales
Journal: RSC Adv Date: 2019-05-16 Impact factor: 4.036

Ab initio calculation of the thermodynamic properties and atomic temperature factors of SiO2 alpha -quartz and stishovite.

1. A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions.

2. Vibrational, thermodynamic, and dielectric properties of ε-CL-20: first-principles calculations.

3. Structural, mechanical, spectroscopic and thermodynamic characterization of the copper-uranyl tetrahydroxide mineral vandenbrandeite.

4. Electron-Beam Manipulation of Silicon Dopants in Graphene.

5. Crystal structure, hydrogen bonding, mechanical properties and Raman spectrum of the lead uranyl silicate monohydrate mineral kasolite.

6. Becquerelite mineral phase: crystal structure and thermodynamic and mechanical stability by using periodic DFT.

7. High-throughput density-functional perturbation theory phonons for inorganic materials.

8. Efficient Calculation of the Negative Thermal Expansion in ZrW₂O₈.