Discovery of high-entropy ceramics via machine learning

AbstractAlthough high-entropy materials are attracting considerable interest due to a combination of useful properties and promising applications, predicting their formation remains a hindrance for rational discovery of new systems. Experimental approaches are based on physical intuition and/or expensive trial and error strategies. Most computational methods rely on the availability of sufficient experimental data and computational power. Machine learning (ML) applied to materials science can accelerate development and reduce costs. In this study, we propose an ML method, leveraging thermodynamic and compositional attributes of a given material for predicting the synthesizability (i.e., entropy-forming ability) of disordered metal carbides. The relative importance of the thermodynamic and compositional features for the predictions are then explored. The approach’s suitability is demonstrated by comparing values calculated with density functional theory to ML predictions. Finally, the model is employed to predict the entropy-forming ability of 70 new compositions; several predictions are validated by additional density functional theory calculations and experimental synthesis, corroborating the effectiveness in exploring vast compositional spaces in a high-throughput manner. Importantly, seven compositions are selected specifically, because they contain all three of the Group VI elements (Cr, Mo, and W), which do not form room temperature-stable rock-salt monocarbides. Incorporating the Group VI elements into the rock-salt structure provides further opportunity for tuning the electronic structure and potentially material performance

Self-driven lattice-model Monte Carlo simulations of alloy thermodynamic

Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the desired quantities. To address this problem, we have devised a variety of high-level algorithms that serve as an interface between the user and a traditional MC code. The user specifies the goals sought in a high-level form that our algorithms convert into elementary tasks to be performed by a standard MC code. For instance, our algorithms permit the determination of the free energy of an alloy phase over its entire region of stability within a specified accuracy, without requiring any user intervention during the calculations. Our algorithms also enable the direct determination of composition-temperature phase boundaries without requiring the calculation of the whole free energy surface of the alloy system

Analysis of Feature Models Using Alloy: A Survey

Feature Models (FMs) are a mechanism to model variability among a family of closely related software products, i.e. a software product line (SPL). Analysis of FMs using formal methods can reveal defects in the specification such as inconsistencies that cause the product line to have no valid products. A popular framework used in research for FM analysis is Alloy, a light-weight formal modeling notation equipped with an efficient model finder. Several works in the literature have proposed different strategies to encode and analyze FMs using Alloy. However, there is little discussion on the relative merits of each proposal, making it difficult to select the most suitable encoding for a specific analysis need. In this paper, we describe and compare those strategies according to various criteria such as the expressivity of the FM notation or the efficiency of the analysis. This survey is the first comparative study of research targeted towards using Alloy for FM analysis. This review aims to identify all the best practices on the use of Alloy, as a part of a framework for the automated extraction and analysis of rich FMs from natural language requirement specifications.Comment: In Proceedings FMSPLE 2016, arXiv:1603.0857

Language-independent look-ahead for checking multi-perspective declarative process models

Declarative process modelling languages focus on describing a process by restrictions over the behaviour, which must be satisfied throughout the whole process execution. Hence, they are well suited for modelling knowledge-intensive processes with many decision points. However, such models can be hard to read and understand, which affect the modelling and maintenance of the process models tremendously as well as their execution. When executing such declarative (multi-perspective) process models, it may happen that the execution of activities or the change of data values may result in the non-executability of crucial activities. Hence, it would be beneficial to know all consequences of decisions to give recommendations to the process participants. A look-ahead attempts to predict the effects of executing an activity towards possible consequences within an a priori defined time window. The prediction is based on the current state of the process execution, the intended next event and the underlying process model. While execution engines for single-perspective imperative process models already implement such functionality, execution approaches, for multi-perspective declarative process models that involve constraints on data and resources, are less mature. In this paper, we introduce a simulation-based look-ahead approach for multi-perspective declarative process models. This approach transforms the problem of a context-aware process simulation into a SAT problem, by translating a declarative multi-perspective process model and the current state of a process execution into a specification of the logic language Alloy. Via a SAT solver, process trajectories are generated that either satisfy or violate this specification. The simulated process trajectories are used to derive consequences and effects of certain decisions at any time of process execution. We evaluate our approach by means of three examples and give some advice for further optimizations

Shuttle Ground Operations Efficiencies/Technologies (SGOE/T) study. Volume 2: Ground Operations evaluation

The Ground Operations Evaluation describes the breath and depth of the various study elements selected as a result of an operational analysis conducted during the early part of the study. Analysis techniques used for the evaluation are described in detail. Elements selected for further evaluation are identified; the results of the analysis documented; and a follow-on course of action recommended. The background and rationale for developing recommendations for the current Shuttle or for future programs is presented

Automated analysis of feature models: Quo vadis?

Feature models have been used since the 90's to describe software product lines as a way of reusing common parts in a family of software systems. In 2010, a systematic literature review was published summarizing the advances and settling the basis of the area of Automated Analysis of Feature Models (AAFM). From then on, different studies have applied the AAFM in different domains. In this paper, we provide an overview of the evolution of this field since 2010 by performing a systematic mapping study considering 423 primary sources. We found six different variability facets where the AAFM is being applied that define the tendencies: product configuration and derivation; testing and evolution; reverse engineering; multi-model variability-analysis; variability modelling and variability-intensive systems. We also confirmed that there is a lack of industrial evidence in most of the cases. Finally, we present where and when the papers have been published and who are the authors and institutions that are contributing to the field. We observed that the maturity is proven by the increment in the number of journals published along the years as well as the diversity of conferences and workshops where papers are published. We also suggest some synergies with other areas such as cloud or mobile computing among others that can motivate further research in the future.Ministerio de Economía y Competitividad TIN2015-70560-RJunta de Andalucía TIC-186