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The design of next-generation alloys through the Integrated Computational Materials Engineering (ICME) approach relies on multi-scale computer simulations to provide thermodynamic properties when experiments are difficult to conduct. Atomistic methods such as Density Functional Theory (DFT) and Molecular Dynamics (MD) have been successful in predicting properties of never before studied compounds or phases. However, uncertainty quantification (UQ) of DFT and MD results is rarely reported due to computational and UQ methodology challenges. Over the past decade, studies have emerged that mitigate this gap. These advances are reviewed in the context of thermodynamic modeling and information exchange with mesoscale methods such as Phase Field Method (PFM) and Calculation of Phase Diagrams (CALPHAD). The importance of UQ is illustrated using properties of metals, with aluminum as an example, and highlighting deterministic, frequentist and Bayesian methodologies. Challenges facing routine uncertainty quantification and an outlook on addressing them are also presented.
FLAME is a software package to perform a wide range of atomistic simulations for exploring the potential energy surfaces (PES) of complex condensed matter systems. The range of methods include molecular dynamics simulations to sample free energy land
The Nernst effect is the transverse electric field produced by a longitudinal thermal gradient in presence of magnetic field. In the beginning of this century, Nernst experiments on cuprates were analyzed assuming that: i) The contribution of quasi-p
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or more propert
Using the dynamics of information propagation on a network as our illustrative example, we present and discuss a systematic approach to quantifying heterogeneity and its propagation that borrows established tools from Uncertainty Quantification. The
We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schrodinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the one-dimensional electros