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Local bonding environments can be characterized via ensemble averages of PDFs to provide insight into the relationship between synthetic temperature and structure. 

Successful dopability in AgInTe₂requires careful navigation of the compensating intrinsic defects to maximize dopant solubility and efficiency.

 

ABSTRACT This paper reports on a demonstration of YAMZ (Yet Another Metadata Zoo) as a mechanism for building community consensus around metadata terms. The demonstration is motivated by the complexity of the metadata standards environment and the need for more user-friendly approaches for researchers to achieve vocabulary consensus. The paper reviews a series of metadata standardization challenges, explores crowdsourcing factors that offer possible solutions, and introduces the YAMZ system. A YAMZ demonstration is presented with members of the Toberer materials science laboratory at the Colorado School of Mines, where there is a need to confirm and maintain a shared understanding for the vocabulary supporting research documentation, data management, and their larger metadata infrastructure. The demonstration involves three key steps: 1) Sampling terms for the demonstration, 2) Engaging graduate student researchers in the demonstration, and 3) Reflecting on the demonstration. The results of these steps, including examples of the dialog provenance among lab members and voting, show the ease with YAMZ can facilitate building metadata vocabulary consensus. The conclusion discusses implications and highlights next steps. 

Purpose The output of academic literature has increased significantly due to digital technology, presenting researchers with a challenge across every discipline, including materials science, as it is impossible to manually read and extract knowledge from millions of published literature. The purpose of this study is to address this challenge by exploring knowledge extraction in materials science, as applied to digital scholarship. An overriding goal is to help inform readers about the status knowledge extraction in materials science. Design/methodology/approach The authors conducted a two-part analysis, comparing knowledge extraction methods applied materials science scholarship, across a sample of 22 articles; followed by a comparison of HIVE-4-MAT, an ontology-based knowledge extraction and MatScholar, a named entity recognition (NER) application. This paper covers contextual background, and a review of three tiers of knowledge extraction (ontology-based, NER and relation extraction), followed by the research goals and approach. Findings The results indicate three key needs for researchers to consider for advancing knowledge extraction: the need for materials science focused corpora; the need for researchers to define the scope of the research being pursued, and the need to understand the tradeoffs among different knowledge extraction methods. This paper also points to future material science research potential with relation extraction and increased availability of ontologies. Originality/value To the best of the authors’ knowledge, there are very few studies examining knowledge extraction in materials science. This work makes an important contribution to this underexplored research area. 

AMXcompounds with the ZrBeSi structure tolerate a vacancy concentration of up to 50 % on theM‐site in the planarMX‐layers. Here, we investigate the impact of vacancies on the thermal and electronic properties across the full EuCu_1−xZn_0.5xSb solid solution. The transition from a fully‐occupied honeycomb layer (EuCuSb) to one with a quarter of the atoms missing (EuZn_0.5Sb) leads to non‐linear bond expansion in the honeycomb layer, increasing atomic displacement parameters on theMand Sb‐sites, and significant lattice softening. This, combined with a rapid increase in point defect scattering, causes the lattice thermal conductivity to decrease from 3 to 0.5 W mK⁻¹at 300 K. The effect of vacancies on the electronic properties is more nuanced; we see a small increase in effective mass, large increase in band gap, and decrease in carrier concentration. Ultimately, the maximumzTincreases from 0.09 to 0.7 as we go from EuCuSb to EuZn_0.5Sb.

 

AMXcompounds with the ZrBeSi structure tolerate a vacancy concentration of up to 50 % on theM‐site in the planarMX‐layers. Here, we investigate the impact of vacancies on the thermal and electronic properties across the full EuCu_1−xZn_0.5xSb solid solution. The transition from a fully‐occupied honeycomb layer (EuCuSb) to one with a quarter of the atoms missing (EuZn_0.5Sb) leads to non‐linear bond expansion in the honeycomb layer, increasing atomic displacement parameters on theMand Sb‐sites, and significant lattice softening. This, combined with a rapid increase in point defect scattering, causes the lattice thermal conductivity to decrease from 3 to 0.5 W mK⁻¹at 300 K. The effect of vacancies on the electronic properties is more nuanced; we see a small increase in effective mass, large increase in band gap, and decrease in carrier concentration. Ultimately, the maximumzTincreases from 0.09 to 0.7 as we go from EuCuSb to EuZn_0.5Sb.