Structurally ordered nanoporous Pt–Co alloys with enhanced mechanical behaviors in tension

Abstract An ordered bimetallic nanoporous structure might be preferable and promising for catalytic applications due to the decreased Pt loading and the enhanced stability. Understanding the mechanical behaviors is the prerequisite for enhancing and prolonging the durability performance of catalysts. Herein, nanoporous (NP) Pt–Co alloys with three–dimensional stochastic bi–continuous structures are created by simulating the spinodal evolution. Molecular dynamics (MD) simulations have been utilized to research the mechanical behaviors of structurally ordered nanoporous Pt–Co alloys ( NP - Pt 3 Co , NP - PtCo 3 and NP - PtCo ) under uniaxial tension. The mechanical properties of three tested nanoporous Pt–Co alloys are significantly enhanced compared with NP–Pt, and NP - Pt 3 Co behaves with the superior mechanical properties due to its unique atomic arrangements. The dominating plastic deformation in the ligaments of nanoporous Pt–Co alloys is the axial yielding, and materials primarily fail through plastic necking and rupture of those ligaments in the loading direction, similar to that of NP–Au. Not only the modulus but also the strength scales a linear or exponential relation with relative density. The present results will provide insights for the mechanical optimization of nanoporous alloys as well as a new design strategy for more stable catalysts. Subjectareas material science, computational material.