温度和组成对V-Al金属玻璃结构和机械行为的影响
1Departamento de Física, Facultad de Ciencias Naturales, Matemática y del Medio Ambiente, Universidad Tecnológica Metropolitana, Las Palmeras 3360, Ñuñoa, 7800003, Santiago, Chile. namigo@utem.cl.
Journal of molecular modeling
|December 3, 2025
概括
金属玻璃 (MGs) 具有可调节的机械性能,受原子结构的影响. 构成和温度显著影响它们的强度和可塑性,如V-Al合金所示.
科学领域:
- 材料科学 材料科学 材料科学
- 计算材料科学科学 计算材料科学
背景情况:
- 金属玻璃 (MGs) 具有卓越的机械和腐蚀性能,使其适用于先进的应用.
- 在MGs的变形受剪切转换区域的控制,受到短程顺序 (SRO) 和中程顺序 (MRO) 的影响.
- 在各种条件下将原子尺度特征与MGs的宏观性质联系起来是一个持续的挑战.
研究的目的:
- 研究- (V-Al) 金属玻璃中的原子结构和机械性能之间的关系.
- 了解成分和温度对MGs的稳定性和可塑性的影响.
- 在MG中建立定量结构-属性相关性.
主要方法:
- 用分子动力学模拟来研究V80Al20和V50Al50MGs.
- 评估了原子尺度参数,包括潜在能量,原子体积和SRO和MRO的五倍对称性.
- 进行了单轴拉伸试验,并分析了原子移动性和自由体积,以评估热效应.
主要成果:
- 同原子的V-Al合金表现出更高的潜在能量,更大的原子体积,并减少了五倍的对称性,与较低的强度和增强的可塑性相关.
- 温度升高导致机械性能显著下降,流应力下降高达50%.
- 分析模型成功地重现了对结构-属性关系的观察到的组成和热效应.
结论:
- 组成的变化和温度显著改变了V-Al MGs的原子结构和机械行为.
- 该研究提供了原子尺度结构参数和宏观机械性质之间的定量联系.
- 结果为设计MG提供了针对特定应用程序量身定制的特性.
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