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Data to reproduce and modify "An approach for screening single phase high-entropy alloys using an in-house thermodynamic database".

ABSTRACT: XRD raw data of the milled and heat-treated Co,Fe,Mn,Ni,Zn-containing high-entropy alloys (HEAs) is presented. Complete description of the quaternary, quinary and senary binary priority lists, including the names of the most relevant binary sets of elements for solid solution screening and the details of the parametric criterion used for making these lists are offered alongside a detailed thermodynamic description used to design Co,Fe,Mn,Ni,Zn-containing HEAs. In addition, a complete parametric study for quaternary, quinary and senary HEAs is shown. All the files and codes necessary to replicate and modify the previously mentioned results are available; commented by the authors in order to facilitate their usage. For further interpretation follow the research article: An approach for screening single phase high-entropy alloys using an in-house thermodynamic database (Tapia et al., 2018).

SUBMITTER: Tapia AJSF

PROVIDER: S-EPMC6146562 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Data to reproduce and modify "An approach for screening single phase high-entropy alloys using an in-house thermodynamic database".

Tapia Antonio João Seco Ferreira AJSF Yim Dami D Kim Hyoung Seop HS Lee Byeong-Joo BJ

Data in brief 20180830

XRD raw data of the milled and heat-treated Co,Fe,Mn,Ni,Zn-containing high-entropy alloys (HEAs) is presented. Complete description of the quaternary, quinary and senary binary priority lists, including the names of the most relevant binary sets of elements for solid solution screening and the details of the parametric criterion used for making these lists are offered alongside a detailed thermodynamic description used to design Co,Fe,Mn,Ni,Zn-containing HEAs. In addition, a complete parametric ...[more]

PMID: 30246113

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Project description:Conformational entropy for atomic-level, three dimensional biomolecules is known experimentally to play an important role in protein-ligand discrimination, yet reliable computation of entropy remains a difficult problem. Here we describe the first two accurate and efficient algorithms to compute the conformational entropy for RNA secondary structures, with respect to the Turner energy model, where free energy parameters are determined from UV absorption experiments. An algorithm to compute the derivational entropy for RNA secondary structures had previously been introduced, using stochastic context free grammars (SCFGs). However, the numerical value of derivational entropy depends heavily on the chosen context free grammar and on the training set used to estimate rule probabilities. Using data from the Rfam database, we determine that both of our thermodynamic methods, which agree in numerical value, are substantially faster than the SCFG method. Thermodynamic structural entropy is much smaller than derivational entropy, and the correlation between length-normalized thermodynamic entropy and derivational entropy is moderately weak to poor. In applications, we plot the structural entropy as a function of temperature for known thermoswitches, such as the repression of heat shock gene expression (ROSE) element, we determine that the correlation between hammerhead ribozyme cleavage activity and total free energy is improved by including an additional free energy term arising from conformational entropy, and we plot the structural entropy of windows of the HIV-1 genome. Our software RNAentropy can compute structural entropy for any user-specified temperature, and supports both the Turner'99 and Turner'04 energy parameters. It follows that RNAentropy is state-of-the-art software to compute RNA secondary structure conformational entropy. Source code is available at https://github.com/clotelab/RNAentropy/; a full web server is available at http://bioinformatics.bc.edu/clotelab/RNAentropy, including source code and ancillary programs.

Dataset Information

Data to reproduce and modify "An approach for screening single phase high-entropy alloys using an in-house thermodynamic database".

Publications

Data to reproduce and modify "An approach for screening single phase high-entropy alloys using an in-house thermodynamic database".

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