1984
DOI: 10.1007/bf00309314
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Polysynthetically-twinned structures of enstatite and wollastonite

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Cited by 149 publications
(93 citation statements)
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“…The structural parameters such as lattice constants, molar volumes and nearest-neighbor cation-oxygen distances of CaO, Ca 2 SiO 4 (g-Ca 2 SiO 4 and b-Ca 2 SiO 4 ) and CaSiO 3 (wollastonite and pseudowollastonite) are calculated by MD simulation at 300 K. The calculated structural parameters of CaO, Ca 2 SiO 4 and CaSiO 3 successfully reproduced the measured results [19][20][21][22][23] in Tables 2, 3 and 4.…”
Section: Structural and Thermodynamic Properties For The Calcium Oxidsupporting
confidence: 55%
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“…The structural parameters such as lattice constants, molar volumes and nearest-neighbor cation-oxygen distances of CaO, Ca 2 SiO 4 (g-Ca 2 SiO 4 and b-Ca 2 SiO 4 ) and CaSiO 3 (wollastonite and pseudowollastonite) are calculated by MD simulation at 300 K. The calculated structural parameters of CaO, Ca 2 SiO 4 and CaSiO 3 successfully reproduced the measured results [19][20][21][22][23] in Tables 2, 3 and 4.…”
Section: Structural and Thermodynamic Properties For The Calcium Oxidsupporting
confidence: 55%
“…The CaO crystal structure was composed of 1 000 (Ca 500 and O 500) atoms according to an array of 5ϫ5ϫ5 unit cells of rocksalt structure (cubic, Fm3 m). 19 22) and pseudowollastonite (monoclinic, C2/c) 23) structure, respectively. The initial atomic configurations for liquid phases were set to be random in the cubic cell.…”
Section: Methods For Calculationmentioning
confidence: 99%
“…The cell parameters at normal conditions were determined using Rietveld refinement with the program package GSAS (General Structure Analysis System) and are as follows: a ¼ 9:6033ð1Þ Å , b ¼ 8:8142ð1Þ Å , c ¼ 5:16933ð7Þ Å , b ¼ 108:304ð1Þ; V ¼ 415:42ð1Þ Å 3 , the 1s uncertainty of the last digit derived from Rietveld refinement is given in parentheses. The cell dimensions of LCEn are in excellent agreement with data published by Ohashi (1984) and Angel and Hugh-Jones (1994). LCEn-powder was pressed to cylindrical samples of 2 mm in length and diameter.…”
Section: Clinoenstatitesupporting
confidence: 84%
“…Despite the massively more complex system, the combination of simulated annealing and spherical harmonics correction was successful [11] in finding the correct structure for wollastonite [13]. The trends in R wp residuals with the different spherical harmonic orders are shown in Fig 1.…”
Section: Preferential Orientation and Simulated Annealingmentioning
confidence: 96%