用量子分子动力学解释铼的脉冲加热实验

IF 1.1 4区工程技术 Q4 Engineering High Temperatures-high Pressures Pub Date : 2020-01-01 DOI:10.32908/hthp.v49.837

D. Minakov, M. Paramonov, P. Levashov

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引用次数: 4

摘要

本文用量子分子动力学方法计算了固态铼和液态铼在熔点附近的热物理性质。我们证明了铼的一些脉冲加热实验可以用第一性原理计算独立地描述。我们的计算预测熔化时的体积变化约为6%。我们也给出了聚变焓的估计，约为33.6 kJ/mol。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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Interpretation of pulse-heating experiments for rhenium by quantum molecular dynamics

We present quantum molecular dynamics calculations of thermophysical properties of solid and liquid rhenium in the vicinity of melting. We show that some pulse-heating experiments for rhenium can be independently described by the first-principle calculations. Our calculations predict significant volume change of about 6% at melting. We also provide our estimation of the enthalpy of fusion, which is about 33.6 kJ/mol.

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来源期刊

High Temperatures-high Pressures THERMODYNAMICS-MECHANICS

CiteScore

1.00

自引率

9.10%

发文量

期刊介绍： High Temperatures – High Pressures (HTHP) is an international journal publishing original peer-reviewed papers devoted to experimental and theoretical studies on thermophysical properties of matter, as well as experimental and modelling solutions for applications where control of thermophysical properties is critical, e.g. additive manufacturing. These studies deal with thermodynamic, thermal, and mechanical behaviour of materials, including transport and radiative properties. The journal provides a platform for disseminating knowledge of thermophysical properties, their measurement, their applications, equipment and techniques. HTHP covers the thermophysical properties of gases, liquids, and solids at all temperatures and under all physical conditions, with special emphasis on matter and applications under extreme conditions, e.g. high temperatures and high pressures. Additionally, HTHP publishes authoritative reviews of advances in thermophysics research, critical compilations of existing data, new technology, and industrial applications, plus book reviews.