NvT- and NpT-ensemble Monte Carlo simulations of ionized matter. I. NvT-ensemble study on calcium oxide near normal melting point.
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概要
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With special attention to calcium oxide, values obtained by <I>NvT</I>-ensemble Monte Carlo calculations are reported for the internal energy, pressure, heat capacity, thermal pressure coefficient, Grüneisen's γ, and component radial distribution functions of ionized matter in the condensed phases. The calculations cover 14 <I>vT</I> points: seven points lying on one isochore at the X-ray density and eight on one isotherm at the normal melting point. Both thermodynamic quantities and structural properties in the vicinity of the melting point are indicative of the fluidsolid phase change. A brief comparison of the Monte Carlo results with the experimental data is also made.
- 公益社団法人 日本化学会の論文
著者
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Yamamoto Akio
Department Of Applied Chemistry Graduate School Of Science And Engineering And Advanced Research Cen
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Murata Hiromu
Department of Chemistry, Faculty of Science, Hiroshima University
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