ATOMISTIC MODELING OF FINITE-TEMPERATURE PROPERTIES OF BETA-SIC .1. LATTICE VIBRATIONS, HEAT CAPACITY, AND THERMAL EXPANSION

Porter LJ.; Yip S.; Li J.

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ATOMISTIC MODELING OF FINITE-TEMPERATURE PROPERTIES OF BETA-SIC .1. LATTICE VIBRATIONS, HEAT CAPACITY, AND THERMAL EXPANSION

机译：BETA-SIC的有限温度特性的原子建模.1。晶格振动，热容量和热膨胀

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We present a two-part theoretical study of the thermal properties of crystalline beta-SiC based on an empirical interatomic potential developed by Tersoff which emphasizes the bond-order nature of covalent solids. In part I we use this description of interatomic interactions in both lattice dynamical calculations and molecular dynamics simulations with a temperature-scaling procedure to obtain reasonably accurate predictions of the heat capacity and the thermal expansion coefficient. Our results notwithstanding, improvement of the potential to include ionic interactions for the description of vibrational properties, and extension of short-range forces beyond the nearest neighbors, would be quite useful. (C) 1997 Elsevier Science B.V. [References: 50]

机译：我们根据Tersoff提出的经验原子间电势，对结晶β-SiC的热性能进行两部分理论研究，该电势强调共价固体的键序性质。在第一部分中，我们在晶格动力学计算和分子动力学模拟以及温度缩放过程中都使用了原子间相互作用的描述，以获取对热容量和热膨胀系数的合理准确的预测。尽管有我们的结果，但提高包含离子相互作用以描述振动特性的潜力，以及将短程力扩展到最接近的邻域之外，将非常有用。（C）1997 Elsevier Science B.V. [参考：50]

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《Journal of Nuclear Materials: Materials Aspects of Fission and Fusion》 |1997年第1期|共7页
作者
Porter LJ.; Yip S.; Li J.;
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正文语种 eng
中图分类原子能技术;
关键词
Silicon-carbide; Molecular-dynamics; Interatomic potentials; Crystal; Energy; Simulation; Systems; Surface; Carbon; Order;

机译：碳化硅;分子动力学;原子间势;晶体;能量;模拟;系统;表面;碳;有序;

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1. ATOMISTIC MODELING OF FINITE-TEMPERATURE PROPERTIES OF BETA-SIC .1. LATTICE VIBRATIONS, HEAT CAPACITY, AND THERMAL EXPANSION [J] . Porter LJ., Yip S., Li J. Journal of Nuclear Materials: Materials Aspects of Fission and Fusion . 1997,第1期

机译：BETA-SIC的有限温度特性的原子建模.1。晶格振动，热容量和热膨胀
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机译：基于动态热振动的金属晶体材料热容量和热膨胀
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5. Development and Application of New Solid-State Models for Low-Energy Vibrations, Lattice Defects, Entropies of Mixing, and Magnetic Properties. [D] . Schliesser, Jacob M. 2016

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6. Atomistic Modeling of the Negative Thermal Expansion in δ-Plutonium Based on the Two-State Description [O] . Tongsik Lee, Michael I. Baskes, A. C. Lawson, 2012

机译：基于二态描述的δ-Thermal负热膨胀的原子模型
7. Thermodynamics and Lattice Vibrations of Minerals: 1. Mineral Heat Capacities and Their Relationships to Simple Lattice Vibrational Models [O] . Susan Werner Kieffer 1979

机译：矿物的热力学和晶格振动：1.矿物热容量及其与简单晶格振动模型的关系

ATOMISTIC MODELING OF FINITE-TEMPERATURE PROPERTIES OF BETA-SIC .1. LATTICE VIBRATIONS, HEAT CAPACITY, AND THERMAL EXPANSION

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