A nexus between 3D atomistic data hybrids derived from atom probe microscopy and computational materials science: A new analysis of solute clustering in Al-alloys

作者：Gault Baptiste^*; Cui Xiang Yuan; Moody Michael P; Ceguerra Anna V; Breen Andrew J; Marceau Ross K W; Ringer Simon P

来源：Scripta Materialia, 2017, 131: 93-97.

DOI：10.1016/j.scriptamat.2017.01.011

• Atom probe tomography
• Density-functional theory
• Solute clusters
• Al-Cu-Mg

Solute clusters affect the physical properties of alloys. Knowledge of the atomic structure of solute clusters is a prerequisite for material optimisation. In this study, solute clusters in a rapid-hardening Al-Cu-Mg alloy were characterised by a combination of atom probe tomography and density functional theory, making use of a hybrid data type that combines lattice rectification and data completion to directly input experimental data into atomistic simulations. The clusters input to the atomistic simulations are thus observed experimentally, reducing the number of possible configurations. Our results show that spheroidal, compact clusters are more energetically favourable and more abundant.

• 出版日期2017-4-1
• 单位迪肯大学