Grain boundary phases in bcc metals

T. Frolov, W. Setyawan, R. J. Kurtz, J. Marian, A. R. Oganov, R. E. Rudd, Q. Zhu

Research output: Contribution to journalArticlepeer-review

37 Citations (Scopus)


We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental body-centered cubic (bcc) metals represented by tungsten, tantalum and molybdenum. While grain boundary structures created by the γ-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. Herein, we use a newly developed computational tool, based on evolutionary algorithms, to perform a grand-canonical search of high-angle symmetric tilt and twist boundaries, and we find new ground states and multiple phases that cannot be described using the conventional structural unit model. We use molecular dynamics (MD) simulations to demonstrate that the new structures can coexist at finite temperature in a closed system, confirming that these are examples of different grain boundary phases. The new ground state is confirmed by first-principles calculations.

Original languageEnglish
Pages (from-to)8253-8268
Number of pages16
Issue number17
Publication statusPublished - 7 May 2018


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