Nowadays, the relevance of lithium batteries for renewable energies and multiple other technological applications is common knowledge and does not need further introduction, other than stating that their mentors were honoured with the Nobel Prize in Chemistry 2019. Several reviews and perspectives on the the subject can be found in literature elsewhere. Current efforts focus on developing better materials to be used in the different components of the battery like anodes, electrolytes, separators, and cathodes. The challenge requires working on the edge where theoretical and experimental researchers from multiple disciplines come together. In this scenario, computer simulations must be the nexus between the different scientific approaches. Although several multiscale models and advanced computational methods have been developed in the last decades, further work is required to expand their implementations in systems like lithium batteries. One of the top promising materials considered for lithium battery anodes is silicon, mainly due to its large theoretical capacity (3579 mAh/g) and natural abundance. The main drawback of this electrode is the large volume expansion it suffers during charge, which provokes fractures and loss of electrical contact with the corresponding hindrance in performance and useful life. Different strategies have been proposed to cope with this phenomenon through the use of thin films, nanostructures, carbon composites or special binders. Many of these ideas are based on speculative analysis that addresses the improvement of the material performance to the nature of the structures prepared, although a realistic picture based on an atomistic point of view is still missing.