在压力下的异常化的电子起源
Yuan Liu1,2,3, Hanyu Liu1,2,3, John S Tse1,2,3,4
1Key Laboratory of Material Simulation Methods and Software of Ministry of Education, College of Physics, Jilin University, Changchun 130012, China.
概括
压缩中的化曲线异常不是由于不同的液相. 相反,它是由电子分布的变化引起的,这些变化会影响高压下液体和固体的密度.
科学领域:
- 凝聚物质物理学 凝聚物质物理学
- 在极端条件下的材料科学.
- 计算材料科学 计算材料科学
背景情况:
- 压缩的化曲线呈现出不寻常的反转 (最大和最小),这一现象目前的理论无法完全解释.
- 最近的一种模型表明,由于非核局部电子 (电极) 的变化,不同的液态相是导致类似异常的原因.
研究的目的:
- 调查压缩中化温度逆转的电子和原子起源.
- 为了测试二态电极模型对的化异常的适用性.
- 阐明控制在高压下行为的基本物理.
主要方法:
- 使用ab initio分子动力学模拟来探测的行为.
- 在不同高压条件下分析原子动力学和电子特性.
- 检查了电子选潜力和传输特性.
主要成果:
- 没有发现原子或电子运输属性的不连续性的证据.
- 模拟并没有揭示压缩中的多种固有的结构形式.
- 电子选潜力在50GPa以上基本保持不变.
结论:
- 拟议的双态电极模型不适用于的化异常.
- 中的化异常归因于每非核最大的平均电子数量的变化.
- 这些电子变化影响液体和固体相的相对包装密度.
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