ThermoElasticSim 文档

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ThermoElasticSim 是一个用于计算材料弹性常数的分子动力学模拟教学软件。 它提供了零温和有限温度下的弹性常数计算功能，支持多种系综和恒温器算法。

快速入门

交互式教程

理论与方法

拓展内容

API参考

特性概览

核心功能

  • 弹性常数计算

    • 零温显式形变法

    • 有限温度形变法

    • 支持立方晶系 (C11, C12, C44)

  • 分子动力学引擎

    • NVE微正则系综

    • NVT正则系综（多种恒温器）

    • NPT等温等压系综（MTK算法）

  • 势函数支持

    • EAM嵌入原子势（铝、铜）

    • Lennard-Jones势

    • Tersoff势

    • 可扩展势函数接口

  • 恒温器算法

    • Berendsen恒温器

    • Andersen随机碰撞

    • Langevin动力学

    • Nosé-Hoover链

技术特点

  • 基于算符分离的模块化架构

  • JIT编译优化的关键算法

  • C++扩展加速的势函数计算

  • 完整的单元测试覆盖

  • NumPy风格的文档

快速示例

计算FCC铝的弹性常数:

from thermoelasticsim.elastic.benchmark import run_zero_temp_benchmark
from thermoelasticsim.elastic.materials import ALUMINUM_FCC
from thermoelasticsim.potentials.eam import EAMAl1Potential

# 一键计算
results = run_zero_temp_benchmark(
    material_params=ALUMINUM_FCC,
    potential=EAMAl1Potential(),
    supercell_size=(3, 3, 3)
)

# 输出结果
print(f"C11 = {results['elastic_constants']['C11']:.1f} GPa")
print(f"C12 = {results['elastic_constants']['C12']:.1f} GPa")
print(f"C44 = {results['elastic_constants']['C44']:.1f} GPa")

获取帮助

索引与搜索

参考文献

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