Temperature is a ubiquitous environmental variable used to explore materials structure, properties and reactivity. This article reports a new paradigm for variable-temperature measurements that varies the temperature continuously across a sample such that temperature is measured as a function of sample position and not time. The gradient approach offers advantages over conventional variable-temperature studies, in which temperature is scanned during a series measurement, in that it improves the efficiency with which a series of temperatures can be probed and it allows the sample evolution at multiple temperatures to be measured in parallel to resolve kinetic and thermodynamic effects. Applied to treat samples at a continuum of temperatures prior to measurements at ambient temperature, the gradient approach enables parametric studies of recovered systems, eliminating temperaturedependent structural and chemical variations to simplify interpretation of the data. The implementation of spatially resolved variable-temperature measurements presented here is based on a gradient-heater design that uses a 3Dprinted ceramic template to guide the variable pitch of the wire in a resistively heated wire-wound heater element. The configuration of the gradient heater was refined on the basis of thermal modelling. Applications of the gradient heater to quantify thermal-expansion behaviour, to map metastable polymorphs recovered to ambient temperature, and to monitor the time-and temperaturedependent phase evolution in a complex solid-state reaction are demonstrated.

A new phase-field modeling framework with an emphasis on performance, flexibility, and ease of use is presented. Foremost among the strategies employed to fulfill these objectives are the use of a matrix-free finite element method and a modular, application-centric code structure. This approach is implemented in the new open-source PRISMS-PF framework. Its performance is enabled by the combination of a matrix-free variant of the finite element method with adaptive mesh refinement, explicit time integration, and multilevel parallelism. Benchmark testing with a particle growth problem shows PRISMS-PF with adaptive mesh refinement and higher-order elements to be up to 12 times faster than a finite difference code employing a second-order-accurate spatial discretization and first-order-accurate explicit time integration. Furthermore, for a two-dimensional solidification benchmark problem, the performance of PRISMS-PF meets or exceeds that of phase-field frameworks that focus on implicit/semi-implicit time stepping, even though the benchmark problem's small computational size reduces the scalability advantage of explicit timeintegration schemes. PRISMS-PF supports an arbitrary number of coupled governing equations. The code structure simplifies the modification of these governing equations by separating their definition from the implementation of the numerical methods used to solve them. As part of its modular design, the framework includes functionality for nucleation and polycrystalline systems available in any application to further broaden the phenomena that can be used to study. The versatility of this approach is demonstrated with examples from several common types of phase-field simulations, including coarsening subsequent to spinodal decomposition, solidification, precipitation, grain growth, and corrosion.

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The Center for Predictive Integrated Structural Materials Science (PRISMS Center) is creating a unique framework for accelerated predictive materials science and rapid insertion of the latest scientific knowledge into next-generation ICME tools. There are three key elements of this framework. The first is a suite of high-performance, open-source integrated multi-scale computational tools for predicting microstructural evolution and mechanical behavior of structural metals. Specific modules include statistical mechanics, phase field, crystal plasticity simulation and real-space DFT codes. The second is the Materials Commons, a collaboration platform and information repository for the materials community. The third element of the PRISMS framework is a set of integrated scientific ''Use Cases'' in which these computational methods are linked with experiments to demonstrate the ability for improving our predictive understanding of magnesium alloys, in particular, the influence of microstructure on monotonic and cyclic mechanical behavior. This paper reviews progress toward these goals and future plans.

In this prospective paper, we first review the existing simulation tools to simulate microgalvanic corrosion during free immersion. Then, we describe a recently developed application that employs PRISMS-PF, an open-source, high-performance phase-field modeling framework. The model employed in the application accounts for the electrochemical reaction at the metal/electrolyte interface and ionic migration in the electrolyte to determine the evolution of the corrosion front. We present the implementation details for the application and discuss its features such as super-linear parallel scaling performance for a sufficiently large system. Finally, we demonstrate the capability of the application by simulating corrosion of the matrix phase of an alloy near a secondary phase particle in two and three dimensions. Graphical abstract

We introduce a phase-field crystal model that creates an array of complex three-and twodimensional crystal structures via a numerically tractable three-point correlation function. The three-point correlation function is designed in order to energetically favor the principal interplanar angles of a target crystal structure. This is achieved via an analysis performed by examining the crystal's structure factor. This approach successfully yields energetically stable simple cubic, diamond cubic, simple hexagonal, graphene layers, and CaF2 crystals. To illustrate the ability of the method to yield a particularly complex and technologically important crystal structure, we show how this three-point correlation function method can be used to generate perovskite crystals.

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