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first principles

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Journal Article
Published: 01 November 2018
European Journal of Mineralogy (2018) 30 (6): 1047-1061.
... of olivine, wadsleyite and ringwoodite from 1000 K to 3020 K at 0, 10 and 20 GPa using first-principles methods; Wu et al. (2015) computed the equilibrium Mg, Si, and O isotope fractionation parameters of Mg 2 SiO 4 polymorphs (olivine, wadsleyite, ringwoodite, bridgmanite, and ferropericlase) around...
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Journal Article
Published: 01 November 2017
Clays and Clay Minerals (2017) 65 (5): 367-370.
... ) Radiation-damage resistance in phyllosilicate minerals from first principles and implications for radiocesium and strontium retention in soils. Clays and Clay Minerals , 64 , 108 – 114 . Steinhauser , G. , Schauer , V. , and Shozugawa , K. ( 2013 ) Concentration of strontium-90...
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Journal Article
Published: 01 November 2017
Clays and Clay Minerals (2017) 65 (5): 371-375.
.... Environmental Science & Technology , 51 , 393 – 400 . Sassi , M. , Rosso , K.M. , Okumura , M. , and Machida , M. (2016) Radiation-damage resistance in phyllosilicate minerals from first principles and implications for radiocesium and strontium retention in soils . Clays...
Journal Article
Published: 01 August 2017
Clays and Clay Minerals (2017) 65 (4): 252-272.
... understood due to experimental limitations. The structure and stability of the montmorillonite {110}, {010}, {100}, and {130} edge faces with a layer charge of either y = 0.50 or y = 0.33 ( e − /Si 4 O 10 ) were investigated using first-principles calculations based on density functional theory. Stacked...
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Journal Article
Published: 01 March 2017
American Mineralogist (2017) 102 (3): 519-536.
... and 29 Si NMR study on an Mg 2 SiO 4 forsterite sample containing about 0.5 wt% H 2 O synthesized at 12 GPa and 1200 °C, complemented by Raman measurement and first-principles calculation of the geometry, stability, and NMR parameters of model structures. The Raman spectra contain relatively sharp O-H...
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Journal Article
Published: 01 August 2016
Clays and Clay Minerals (2016) 64 (4): 337-347.
...Chi Zhang; Xiandong Liu; Xiancai Lu; Evert Jan Meijer; Kai Wang; Mengjia He; Rucheng Wang Abstract Aiming to identify the complexing mechanisms of heavy metal cations on edge surfaces of 2:1-type clay minerals, systemic first-principles molecular dynamics (FPMD) simulations were conducted...
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Journal Article
Published: 01 August 2016
American Mineralogist (2016) 101 (8): 1892-1897.
...Lei Liu; Chaojia Lv; Chunqiang Zhuang; Li Yi; Hong Liu; Jianguo Du Abstract Differential stresses are expected to influence the properties of minerals. The structural and Raman vibrational properties of calcite under hydrostatic and differential stresses were studied using a first-principles method...
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Journal Article
Published: 01 May 2016
American Mineralogist (2016) 101 (5): 1190-1196.
... in a diamond-anvil cell (DAC) up to 31 GPa at room-temperature and first-principles calculations at 0 K up to 45 GPa. New diffraction peaks appear above 20 GPa, indicating the formation of coesite-II structure. The calculated enthalpies provide theoretical support for the pressure-induced phase transformation...
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Journal Article
Journal: Geophysics
Published: 04 April 2016
Geophysics (2016) 81 (3): R57-R74.
... integrated seismic trace constitute the data. Drawing only on first principles, the Zoeppritz equation in this case, the approach makes a frontal assault on the problem of reconstructing reflection coefficients from band-limited data. The local layer-cake assumption and the strategy of seeking a singular...
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Journal Article
Published: 01 April 2016
Clays and Clay Minerals (2016) 64 (2): 108-114.
... , 1434 – 1484 . Xu L. Henkelman G. ( 2008 ) Adaptive kinetic Monte Carlo for first-principles accelerated dynamics . The Journal of Chemical Physics , 129 , 114104 . Ziegler J.F. Ziegler M.D. Biersack J.P. ( 2010 ) SRIM – the stopping and range of ions in matter...
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Journal Article
Published: 01 October 2015
American Mineralogist (2015) 100 (10): 2219-2230.
... first principles using density functional theory (DFT). When modeling the octahedral site using a completely ordered structure, (Al)[Al] 3 (Si) 2 , octahedral Al sites surrounded by the three NNN tetrahedral cation environments, 2Al+4Si, 3Al+3Si, and 4Al+2Si, show both high C Q (7.6–9.1 MHz...
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Journal Article
Published: 01 May 2015
American Mineralogist (2015) 100 (5-6): 1053-1058.
... are mainly limited to the ambient pressure. Here, we investigate this problem for MgO at the atomistic level by performing first-principles simulations, based on density functional theory, of the {310)}/[001] tilt grain boundary in MgO at pressures up to 100 GPa. Our results show that native defects...
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Journal Article
Published: 01 January 2015
American Mineralogist (2015) 100 (1): 203-208.
... parameters for pyrite, cattierite, vaesite, and hauerite with the pyrite-type structure have been calculated using first-principles methods based on density functional theory in the temperature range of 0–1000 °C. The structure parameters of these four minerals and the vibration frequencies of pyrite...
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Journal Article
Published: 01 December 2014
European Journal of Mineralogy (2014) 26 (6): 717-725.
...Shanqi Liu; Yongbing Li; Huiquan Tian; Junli Yang; Jianming Liu; Yaolin Shi Abstract Isotope fractionation parameters for sulfur have been calculated using first-principles methods based on density-functional perturbation theory for sphalerite, galena, alabandite, greenockite and cinnabar...
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Journal Article
Published: 01 July 2014
American Mineralogist (2014) 99 (7): 1304-1314.
...Dipta B. Ghosh; Bijaya B. Karki; Lars Stixrude Abstract We report a first-principles molecular dynamics study of the equation of state, structural, and elastic properties of MgSiO 3 glass at 300 K as a function of pressure up to 170 GPa. We explore two different compression paths: cold compression...
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Journal Article
Published: 01 July 2014
American Mineralogist (2014) 99 (7): 1360-1368.
...Juhyuk Moon; Seyoon Yoon; Renata M. Wentzcovitch; Paulo J.M. Monteiro Abstract The elasticity of monocarboaluminate hydrates, 3CaO·Al 2 O 3 ·CaCO 3 ·xH 2 O (x = 11 or 8), has been investigated by first-principles calculations. Previous experimental study revealed that the fully hydrated...
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Journal Article
Published: 01 April 2014
Clays and Clay Minerals (2014) 62 (2): 153-160.
...) system, including the different charge distribution, the lattice relaxation, and the electronic density of states, were also studied and are discussed in detail. The adsorption of CO 2 molecules on the kaolinite (001) surface were investigated systematically using first-principles DFT-LDA calculations...
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Journal Article
Published: 01 November 2013
American Mineralogist (2013) 98 (11-12): 2046-2052.
..., and vibrational properties of lizardite under pressure were determined using first-principles techniques. Above 10 GPa, a stable and a metastable structures were obtained. The hydrogen bond geometry of the stable structure indicates the disappearance of hydrogen bonds above 10 GPa, whereas the metastable...
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Journal Article
Published: 01 November 2013
American Mineralogist (2013) 98 (11-12): 2132-2143.
...Marc Blanchard; Mathilde Roberge; Etienne Balan; Guillaume Fiquet; Hélène Bureau Abstract The structure and the polarized infrared absorption spectrum of OH-defects in wadsleyite (β-Mg 2 SiO 4 ) are studied, at 0 and 15 GPa, by first-principles calculations based on density functional theory (DFT...
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Journal Article
Published: 01 April 2013
American Mineralogist (2013) 98 (4): 665-670.
... Magazine , 84 , 3117 – 3132 . Ikeno H. Tanaka I. Koyama Y. Mizoguchi T. Ogasawara K. ( 2005 ) First-principles multielectron calculations of Ni L 2,3 NEXAFS and ELNES for LiNiO 2 and related compounds . Physical Review B , 72 ( 7 ), 075123 . Ikeno H...
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