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首页> 外文期刊>Physical Review X >Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal
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Electronically Driven 1D Cooperative Diffusion in a Simple Cubic Crystal

机译：在简单的立方晶中以电子驱动的1D合作扩散

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摘要

Atomic diffusion is a spontaneous process and significantly influences properties of materials, such as fracture toughness, creep-fatigue properties, thermal conductivity, thermoelectric properties, etc. Here, using extensive molecular dynamics simulations based on both ab?initio and machine-learning potentials, we demonstrate that an atomic one dimensional cooperative diffusion exists in the simple cubic high-pressure finite-temperature phase of calcium in the premelting regime, where some atoms diffuse cooperatively as chains or even rings, while others remain in the solid state. This intermediate regime is triggered by anharmonicity of the system at high temperature and is stabilized by the competition between the internal energy minimization and the entropy maximization, and has close connections with the unique electronic structures of simple cubic Ca as an electride with a pseudogap. This cooperative diffusion regime explains the abnormal enhancement of the melting line of Ca under high pressure and suggests that the cooperative chain melting is a much more common high-temperature feature among metals under extreme conditions than hitherto thought. The microscopic electronic investigations of these systems combining ab?initio and machine-learning data point out the direction for further understanding of other metallic systems such as the glass transition, liquid metals, etc.
机译：原子扩散是一种自发过程，并显着影响材料的特性，例如断裂韧性，蠕变 - 疲劳性能，导热性，热电性质等，在此，基于AB的广泛的分子动力学模拟，我们证明，在前置制度中的钙的简单立方高压有限温度相中存在原子的一种尺寸协同扩散，其中一些原子在链接甚至环中漫射，而其他原子仍然存在于固态中。该中间制度由系统的高温anharmonicity触发，并且通过内部能量最小化和熵最大化之间的竞争稳定，并且与具有Pseudogap的电动功能的电极密切地与简单立方Ca的独特电子结构密切相关。该协同扩散制度解释了CA熔融线在高压下的异常增强，并提出了合作链熔化在极端条件下的金属中的更常见的高温特征，而不是迄今为止的思想。这些系统的微观电子研究结合了AB？Initio和机器学习数据指出了进一步了解其他金属系统，例如玻璃过渡，液态金属等的方向。

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