The approaches to establish grain boundary structures, such as molecular mechanics and density functional theory, does not provide the information on grain boundary formations at finite temperatures, and thus the reality of the generated grain boundary structures are questioned.
That is correct. Grain boundary structures are complex and dynamic, and their formation and behavior at finite temperatures are influenced by a variety of factors, including crystallographic orientation, impurity content, and deformation history. While molecular mechanics and density functional theory can provide valuable insights into the energetics and structure of grain boundaries, they do not account for thermal fluctuations and other dynamic effects that are important at finite temperatures.
To better understand the behavior of grain boundaries at finite temperatures, researchers often use techniques such as molecular dynamics simulations or Monte Carlo simulations, which can capture thermal fluctuations and other dynamic effects. These techniques can provide information on the mobility of grain boundaries, the formation and migration of defects, and the effect of temperature and other environmental factors on grain boundary behavior.
However, even with these advanced techniques, it can be challenging to accurately predict the behavior of grain boundaries in complex materials systems. Grain boundaries can exhibit a wide range of behaviors depending on their specific structure and environment, and understanding these behaviors requires a combination of theoretical modeling, experimental characterization, and materials design.
To simulate processes occurring at finite temperatures, it is better to use classical molecular dynamics.
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