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500万大气压范围内金属铁熔化熵的从头计算
  • 项目名称：500万大气压范围内金属铁熔化熵的从头计算
  • 项目类别：联合基金项目
  • 批准号：10776022
  • 申请代码：A06
  • 项目来源：国家自然科学基金
  • 研究期限：2008-01-01-2010-12-31
  • 项目负责人：陈向荣
  • 负责人职称：教授
  • 依托单位：四川大学
  • 批准年度：2007
中文摘要：

采用从头算分子动力学方法研究铁在500万大气压范围内的熔化性质, 得到铁在此压强范围内的熔化曲线和高置信度熔化熵数据. 通过把晶格的总自由能处理成理想晶体、简谐振动和非谐贡献三项自由能之和的方法, 在晶格自由能校正中充分考虑非谐项的贡献, 从而准确地研究晶格振动受到压强和温度影响的问题.在充分考虑晶格振动的非谐项和电子热激发的情况下，力求更准确地描述不同压强下的熔化温度. 我们拟对含有200个以上铁原子的系统, 在500 GPa压强范围内进行从头算分子动力学模拟, 由固相和液相的Gibbs自由能相等的熔化判据, 得到铁在16 - 500 GPa压强范围内的熔化曲线和高置信度的熔化熵. 通过比较不同压强下铁的熔化熵数据, 可以为澄清"铁的高压熔化熵能否作为一个常数处理"这一科学问题奠定理论基础.

中文主题词： 从头算；Gibbs自由能；熔化熵；熔化曲线；自由能校正
结论摘要：

英文主题词ab initio calculation; Gibbs free energy; entropies of melt; melting curve; free energy correction

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期刊论文
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First-principles calculations for electronic and optical properties of the zinc-blende structured Be
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Phase Transition and Phonon Spectrum of Zinc-Blende Structure ZnX (X = S, Se, Te)
Elastic and thermodynamic properties of the zinc-blende structure LiZnN under pressure
Magnetism and phase transitions of iron under pressure
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First-principles calculations for elastic properties of rutile TiO2 under pressure
Phase transition and thermodynamic properties of SrS via first-principles calculations
Pressure and temperature induced phase transition of ZnS from first-principles calculations
First-principles calculations for elastic properties of ZnS under pressure
Structures and equation of state of epsilon-Fe under high pressure
Structures and phase transition of GaAs under pressure
First-principle calculations of elastic properties of Wurtzite-type aluminum nitride under pressure
Electronic structure and thermodynamic properties of LiBC under high pressure
Ab initio calculations of the thermodynamics and phase diagram of zirconium
First-principles calculations for electronic, optical and thermodynamic properties of ZnS
Electronic and Optical Properties of Rock-Salt AlN under High Pressure via First-Principles Analysis
Phase Transition and Melting Curve of Calcium Fluoride via Molecular Dynamics Simulations
First-principles phase transition and equation of state of titanium
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First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS
单轴应变条件下Fe从α到ε结构相变机制的第一性原理计算
BeO高压相变和声子谱的第一性原理计算
Electronic and optical properties of the zinc-blende structured LiZnN under pressure
Electronic structure and thermodynamic properties of LiBC under high pressure
Phase transition and thermodynamic properties of SrS via first-principles calculations
Structural, thermodynamic and electronic properties of zinc-blende A1N from first-principles calculations
First-principles calculations for electronic, optical and thermodynamic properties of ZnS
First-principles investigations on elastic and thermodynamic properties of zinc-blende structure BeS
First-principles calculations for elastic properties of rutile TiO2 under pressure
Concentration-dependent crystal structure, elastic constants and electronic structure of ZrxTi1-x alloys under high pressure
Structural and thermodynamic properties of OsN2 from first-principles calculations
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