Grain boundary phases in bcc metals

Abstract: We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the \gamma-surface method as a union of two perfect half crystals have been studied extensively, it is known that the method has limitations and does not always predict the correct ground states. Here, we use a newly developed computational tool, based on evolutionary algorithms, to perform a grand-canonical search of a high-angle symmetric tilt boundary in tungsten, and we find new ground states and multiple phases that cannot be described using the conventional structural unit model. We use MD simulations to demonstrate that the new structures can coexist at finite temperature in a closed system, confirming these are examples of different GB phases. The new ground state is confirmed by first-principles calculations.