title: An electronic criterion for assessing intrinsic brittleness of metallic glasses.
abstract: Bulk metallic glasses (BMGs) are characterized by a number of remarkable physical and mechanical properties. Unfortunately, these same materials are often intrinsically brittle, which limits their utility. Consequently, considerable effort has been expended searching for correlations between the phenomenologically complex mechanical properties of metallic glasses and more basic properties, such correlations might provide insight into the structure and bonding controlling the deformation properties of BMGs. While conducting such a search, we uncovered a weak correlation between a BMG's work function and its susceptibility to brittle behavior. We argue that the basis for this correlation is a consequence of a component of the work function - the surface dipole - and a fundamental bond property related to the shape of the charge density at a bond critical point. Together these observations suggest that simple first principle calculations might be useful in the search for tougher BMGs.
authors.affiliation: Key Laboratory of Low Dimensional Materials and Application Technology (Ministry of Education), Xiangtan University, Hunan 411105, China.
authors.forename: X F
authors.initials: XF
authors.lastname: Wang
authors.affiliation: Molecular Theory Group, Colorado School of Mines, Golden, Colorado 80401, USA and School of Physics, The University of Sydney, Sydney, New South Wales 2006, Australia.
authors.forename: T E
authors.initials: TE
authors.lastname: Jones
authors.affiliation: State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Y
authors.initials: Y
authors.lastname: Wu
authors.affiliation: State Key Laboratory for Advanced Metals and Materials, University of Science and Technology Beijing, Beijing 100083, China.
authors.forename: Z P
authors.initials: ZP
authors.lastname: Lu
authors.affiliation: Institute of Physics, Maria Curie-Sklodowska University, Lublin 20-031, Poland.
authors.forename: S
authors.initials: S
authors.lastname: Halas
authors.affiliation: Los Alamos National Laboratory, Mailstop K764, Los Alamos, New Mexico 87545, USA.
authors.forename: T
authors.initials: T
authors.lastname: Durakiewicz
authors.affiliation: Molecular Theory Group, Colorado School of Mines, Golden, Colorado 80401, USA.
authors.forename: M E
authors.initials: ME
authors.lastname: Eberhart