Hillert Materials Modeling Colloquium series XXV: Unconventional metal solid solution discovered through DFT calculations

According to classical metal physics, a substitutional solute atom in a dilute metal solid solution occupies the high-symmetry lattice site without breaking the point group symmetry of the crystal lattice. This textbook knowledge was challenged by our recent finding that some of the transition metal solute atoms in titanium with hexagonal close-packed structure are unstable to take the high-symmetry lattice site but shift to the low-symmetry off-center position. In this seminar, I’ll talk about the theoretical evidences on the off-center occupation of the solute atom, the physics underlying it, and the peculiar properties it may cause.

Lecturer

Qing-Miao Hu is professor at Institute of Metal Research (IMR) Chinese Academy of Sciences (CAS). He received his bachelor’s degree (1993) and master’s degree (1998) from Northeastern University, China, and obtained his Ph. D (2001) from IMR-CAS. He did his Post Doc at Fritz-Haber Institute of the Max Planck Society, Berlin from 2003 to 2005, and visited Royal Institute of Sweden from 2006 to 2008. He focuses on the research of metals and alloys using first principles methods.