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特定热异常和局部对称性破坏在 (反) 化物材料:一个机器学习分子动力学研究研究

Keita Kobayashi1, Hiroki Nakamura1, Masahiko Okumura1

  • 1CCSE, Japan Atomic Energy Agency, 178-4-4, Wakashiba, Kashiwa, Chiba 277-0871, Japan.

The Journal of chemical physics
|June 27, 2025
PubMed
概括

机器学习分子动力学模拟揭示了高温下二氧化和氧化的特定热异常. 一个新的局部顺序参数有效地描述了这些过渡,区分了格子缺陷类结构和液体类结构.

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相关概念视频

Specific Heat01:16

Specific Heat

The specific heat capacity of a substance refers to the energy required to increase the temperature of one gram of that substance by one degree Celcius. Specific heat capacity is often represented in calories (cal), grams (g), and degrees Celsius (oC), but can also be expressed in joules (J), kilograms (kg), and Kelvin (K), among other units.
For example, increasing the temperature of one gram of water by 1°C requires one calorie of heat energy and can be written as 1 cal/g-°C, or...
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