Abstract Knowledge of the ideal shear strength of solid single crystals at finite temperatures is of fundamental importance. It is mainly determined by the molecular dynamics simulations. However, thus obtained results are strongly dependent on the employed empirical potentials. In the present work, two theoretical models for the temperature-dependent ideal shear strength of single crystals are established based on the Frenkel's classical theory and the energy view. To test the established models, the ideal shear strengths of β-NiAl and γ-Ni3Al alloys are calculated from 0 K to the melting point and compared with the results reported in the literature. The study shows that both shear modulus and ideal shear strength firstly remain approximately constant and then decrease almost linearly as temperature changes from 0 K to melting point. However, the ideal shear strength has stronger temperature dependence than the shear modulus.

中文翻译：

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固体单晶随温度变化的理想剪切强度建模

摘要 了解固体单晶在有限温度下的理想剪切强度是非常重要的。它主要由分子动力学模拟决定。然而，由此获得的结果强烈依赖于所采用的经验电位。在目前的工作中，基于Frenkel经典理论和能量观点，建立了两种单晶随温度变化的理想剪切强度的理论模型。为了测试建立的模型，从 0 K 到熔点计算 β-NiAl 和 γ-Ni3Al 合金的理想剪切强度，并与文献报道的结果进行比较。研究表明，剪切模量和理想剪切强度首先保持大致恒定，然后随着温度从 0 K 到熔点的变化几乎呈线性下降。然而，