cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.57703/ce-9kexw
title: Au uniaxial compression in x-direction 20 % engineering strain

description: This surface is the result of a Molecular Dynamics simulation of uni-axial compression of single crystal Au. The initial configuration was an Au cube with side length 100 nm. The x- and y-directions of the simulation cell were parallel to the [-110] and [-1-12] directions of the crystal, respectively. The z-direction was parallel to the [111] crystal direction. The x- and y-directions were periodic, but the z-direction was free, hence the crystal had free surfaces along z. The present surface is the free surface in positive z-direction. The surface was initially an atomically flat (111) facet, but roughened by plastic deformation. 

The crystal was compressed in x-direction with a rate of 1e8 s^-1 at a temperature of 100K. The temperature was controlled using a Dissipative Particle Dynamics thermostat. This dataset contains the surface at 20% engineering strain (x-length ca. 80.1 nm).

The simulations have been reported in the following publication:

Hinkle, A. R.; Nöhring, W. G.; Leute, R.; Junge, T.; Pastewka, L. The Emergence of Small-Scale Self-Affine Surface Roughness from Deformation. Science Advances 2020, 6 (7), eaax0847. https://doi.org/10.1126/sciadv.aax0847.
  
See this publication for additional information.
DOI: 10.57703/ce-n242n
title: CuZr biaxial compression 0% strain (initial surface)

description: This surface is the result of a Molecular Dynamics simulation of bi-axial compression of a CuZr (50% Cu, 50% Zr) metallic glass. The initial configuration was a CuZr cube with side length 100 nm. The glass had been produced by quenching from the
melt at a rate of 1e11 K/s under fully periodic boundary conditions. 

In the compression simulation, the x- and y-directions were periodic, but the z-direction was free, hence the glass had free surfaces along z. The present surface is the free surface in positive z-direction. The surface was initially atomically flat.

The glass was deformed with a rate of 1e8 s^-1 at a temperature of 100K. The temperature was controlled using a Dissipative Particle Dynamics thermostat.
This dataset contains the initial surface before compression.

The simulations have been reported in the following publication:

Hinkle, A. R.; Nöhring, W. G.; Leute, R.; Junge, T.; Pastewka, L. The Emergence of Small-Scale Self-Affine Surface Roughness from Deformation. Science Advances 2020, 6 (7), eaax0847. https://doi.org/10.1126/sciadv.aax0847.
  
See this publication for additional information.
DOI: 10.57703/ce-b4tc8
title: CuZr biaxial compression 10% engineering strain

description: This surface is the result of a Molecular Dynamics simulation of bi-axial compression of a CuZr (50% Cu, 50% Zr) metallic glass. The initial configuration was a CuZr cube with side length 100 nm. The glass had been produced by quenching from the
melt at a rate of 1e11 K/s under fully periodic boundary conditions. 

In the compression simulation, the x- and y-directions were periodic, but the z-direction was free, hence the glass had free surfaces along z. The present surface is the free surface in positive z-direction. The surface was initially atomically flat.

The glass was deformed with a rate of 1e8 s^-1 at a temperature of 100K. The temperature was controlled using a Dissipative Particle Dynamics thermostat.
This dataset contains the surface at 10% engineering strain (side length ca. 89 nm).

The simulations have been reported in the following publication:

Hinkle, A. R.; Nöhring, W. G.; Leute, R.; Junge, T.; Pastewka, L. The Emergence of Small-Scale Self-Affine Surface Roughness from Deformation. Science Advances 2020, 6 (7), eaax0847. https://doi.org/10.1126/sciadv.aax0847.
  
See this publication for additional information.
DOI: 10.57703/ce-csqsc
title: CuZr biaxial compression 20% engineering strain

description: This surface is the result of a Molecular Dynamics simulation of bi-axial compression of a CuZr (50% Cu, 50% Zr) metallic glass. The initial configuration was a CuZr cube with side length 100 nm. The glass had been produced by quenching from the
melt at a rate of 1e11 K/s under fully periodic boundary conditions. 

In the compression simulation, the x- and y-directions were periodic, but the z-direction was free, hence the glass had free surfaces along z. The present surface is the free surface in positive z-direction. The surface was initially atomically flat.

The glass was deformed with a rate of 1e8 s^-1 at a temperature of 100K. The temperature was controlled using a Dissipative Particle Dynamics thermostat.
This dataset contains the surface at 20% engineering strain (side length ca. 79 nm).

The simulations have been reported in the following publication:

Hinkle, A. R.; Nöhring, W. G.; Leute, R.; Junge, T.; Pastewka, L. The Emergence of Small-Scale Self-Affine Surface Roughness from Deformation. Science Advances 2020, 6 (7), eaax0847. https://doi.org/10.1126/sciadv.aax0847.
  
See this publication for additional information.
DOI: 10.57703/ce-wezdg
title: CuZr biaxial compression 30% engineering strain

description: This surface is the result of a Molecular Dynamics simulation of bi-axial compression of a CuZr (50% Cu, 50% Zr) metallic glass. The initial configuration was a CuZr cube with side length 100 nm. The glass had been produced by quenching from the
melt at a rate of 1e11 K/s under fully periodic boundary conditions. 

In the compression simulation, the x- and y-directions were periodic, but the z-direction was free, hence the glass had free surfaces along z. The present surface is the free surface in positive z-direction. The surface was initially atomically flat.

The glass was deformed with a rate of 1e8 s^-1 at a temperature of 100K. The temperature was controlled using a Dissipative Particle Dynamics thermostat.
This dataset contains the surface at 30% engineering strain (side length ca. 70 nm).

The simulations have been reported in the following publication:

Hinkle, A. R.; Nöhring, W. G.; Leute, R.; Junge, T.; Pastewka, L. The Emergence of Small-Scale Self-Affine Surface Roughness from Deformation. Science Advances 2020, 6 (7), eaax0847. https://doi.org/10.1126/sciadv.aax0847.
  
See this publication for additional information.
DOI: 10.57703/ce-jy7yj
title: Ni36.67Co30Fe16.67Ti16.67 0% strain (initial surface)

description: This surface is the result of a Molecular Dynamics simulation of bi-axial compression of a single crystal Ni36.67Co30Fe16.67Ti16.67 solid solution. The initial configuration was a Ni36.67Co30Fe16.67Ti16.67 cube with side length 100 nm. The x- and y-directions of the simulation cell were parallel to the [-34-1] and [-5-27] directions of the crystal, respectively. The z-direction was parallel to the [111] crystal direction. The x- and y-directions were periodic, but the z-direction was free, hence the crystal had free surfaces along z. The present surface is the free surface in positive z-direction. The surface was initially an atomically flat (111) facet, but roughened by plastic deformation. 

The crystal was deformed with a rate of 1e8 s^-1 at a temperature of 100K. The temperature was controlled using a Dissipative Particle Dynamics thermostat.
This dataset contains the initial surface, before compression.

The simulations have been reported in the following publication:

Hinkle, A. R.; Nöhring, W. G.; Leute, R.; Junge, T.; Pastewka, L. The Emergence of Small-Scale Self-Affine Surface Roughness from Deformation. Science Advances 2020, 6 (7), eaax0847. https://doi.org/10.1126/sciadv.aax0847.
  
See this publication for additional information.
DOI: 10.57703/ce-y9cgp
title: Ni36.67Co30Fe16.67Ti16.67 10% engineering strain

description: This surface is the result of a Molecular Dynamics simulation of bi-axial compression of a single crystal Ni36.67Co30Fe16.67Ti16.67 solid solution. The initial configuration was a Ni36.67Co30Fe16.67Ti16.67 cube with side length 100 nm. The x- and y-directions of the simulation cell were parallel to the [-34-1] and [-5-27] directions of the crystal, respectively. The z-direction was parallel to the [111] crystal direction. The x- and y-directions were periodic, but the z-direction was free, hence the crystal had free surfaces along z. The present surface is the free surface in positive z-direction. The surface was initially an atomically flat (111) facet, but roughened by plastic deformation. 

The crystal was deformed with a rate of 1e8 s^-1 at a temperature of 100K. The temperature was controlled using a Dissipative Particle Dynamics thermostat.
This dataset contains the surface at 10% engineering strain (side length ca. 90 nm).

The simulations have been reported in the following publication:

Hinkle, A. R.; Nöhring, W. G.; Leute, R.; Junge, T.; Pastewka, L. The Emergence of Small-Scale Self-Affine Surface Roughness from Deformation. Science Advances 2020, 6 (7), eaax0847. https://doi.org/10.1126/sciadv.aax0847.
  
See this publication for additional information.
DOI: 10.57703/ce-rfp3r
title: Ni36.67Co30Fe16.67Ti16.67 20% engineering strain

description: This surface is the result of a Molecular Dynamics simulation of bi-axial compression of a single crystal Ni36.67Co30Fe16.67Ti16.67 solid solution. The initial configuration was a Ni36.67Co30Fe16.67Ti16.67 cube with side length 100 nm. The x- and y-directions of the simulation cell were parallel to the [-34-1] and [-5-27] directions of the crystal, respectively. The z-direction was parallel to the [111] crystal direction. The x- and y-directions were periodic, but the z-direction was free, hence the crystal had free surfaces along z. The present surface is the free surface in positive z-direction. The surface was initially an atomically flat (111) facet, but roughened by plastic deformation. 

The crystal was deformed with a rate of 1e8 s^-1 at a temperature of 100K. The temperature was controlled using a Dissipative Particle Dynamics thermostat.
This dataset contains the surface at 20% engineering strain (side length ca. 80.1 nm).

The simulations have been reported in the following publication:

Hinkle, A. R.; Nöhring, W. G.; Leute, R.; Junge, T.; Pastewka, L. The Emergence of Small-Scale Self-Affine Surface Roughness from Deformation. Science Advances 2020, 6 (7), eaax0847. https://doi.org/10.1126/sciadv.aax0847.
  
See this publication for additional information.
DOI: 10.57703/ce-zmff9
title: Ni36.67Co30Fe16.67Ti16.67 30% engineering strain

description: This surface is the result of a Molecular Dynamics simulation of bi-axial compression of a single crystal Ni36.67Co30Fe16.67Ti16.67 solid solution. The initial configuration was a Ni36.67Co30Fe16.67Ti16.67 cube with side length 100 nm. The x- and y-directions of the simulation cell were parallel to the [-34-1] and [-5-27] directions of the crystal, respectively. The z-direction was parallel to the [111] crystal direction. The x- and y-directions were periodic, but the z-direction was free, hence the crystal had free surfaces along z. The present surface is the free surface in positive z-direction. The surface was initially an atomically flat (111) facet, but roughened by plastic deformation. 

The crystal was deformed with a rate of 1e8 s^-1 at a temperature of 100K. The temperature was controlled using a Dissipative Particle Dynamics thermostat.
This dataset contains the surface at 30% engineering strain (side length ca. 70.1 nm).

The simulations have been reported in the following publication:

Hinkle, A. R.; Nöhring, W. G.; Leute, R.; Junge, T.; Pastewka, L. The Emergence of Small-Scale Self-Affine Surface Roughness from Deformation. Science Advances 2020, 6 (7), eaax0847. https://doi.org/10.1126/sciadv.aax0847.
  
See this publication for additional information.
DOI: 10.57703/ce-mz7z5
title: Microcrystalline Diamond

description: MCD surface topography measured using TEM, AFM, and Stylus Profilometry
DOI: 10.57703/ce-8sc7t
title: Ultrananocrystalline diamond (UNCD)

description: UNCD surface from

A. Gujrati, S.R. Khanal, L. Pastewka, T.D.B. Jacobs, "Combining TEM, AFM, and profilometry for quantitative topography characterization across all scales", ACS Appl. Mater. Interfaces 10(34), 29169-29178 (2018)
DOI: 10.57703/ce-cjy6s
title: Nanocrystalline Diamond

description: NCD surface topography measured using TEM, AFM, and Stylus Profilometry
DOI: 10.57703/ce-wcqj3
title: Polished Ultrananocrystalline Diamond

description: Polished UNCD surface topography measured using TEM, AFM, and Stylus Profilometry
DOI: 10.57703/ce-6xqx7
title: Ceramic Floor Tile

description: These are surface profiles of ceramic flooring. The ceramic tile (ADJF250803, ASTM)  was a reference tile that was used in the reference standard ASTM F2508-12a. There are 30 profiles generated from image analysis and measured by SEM. 10 profiles are from 250X magnification, 10 profiles are from 5000X magnification, and 10 profiles are from 100kX magnification. There are also 6 profiles measured by stylus profilometry.
DOI: 10.57703/ce-p3zuu
title: Quarry 1 Floor Tile

description: These are surface profiles of quarry 1 smooth flooring. The quarry 1 (0T01881P, Daltile, Dallas, TX, USA) and quarry 2 (01 010 SM 1, Summitville, OH, USA) were commercial tiles, where the full composition was a trade secret, but they were known to include 15-25 wt% quartz, and quarry 2 also included abrasive grits on the surface, presumably to improve slip resistance. There are 30 profiles generated from image analysis and measured by SEM. 10 profiles are from 250X magnification, 10 profiles are from 5000X magnification, and 10 profiles are from 100kX magnification. There are also 6 profiles measured by stylus profilometry.
DOI: 10.57703/ce-rptba
title: Quarry 2 Floor Tile

description: These are surface profiles of quarry 2 rough flooring. The quarry 1 (0T01881P, Daltile, Dallas, TX, USA) and quarry 2 (01 010 SM 1, Summitville, OH, USA) were commercial tiles, where the full composition was a trade secret, but they were known to include 15-25 wt% quartz, and quarry 2 also included abrasive grits on the surface, presumably to improve slip resistance. There are 30 profiles generated from image analysis and measured by SEM. 10 profiles are from 250X magnification, 10 profiles are from 5000X magnification, and 10 profiles are from 100kX magnification. There are also 6 profiles measured by stylus profilometry.
DOI: 10.57703/ce-5wppq
title: Spherical Ruby tip (500 micron)

description: polished ruby tips used in adhesion testing
material: Ruby
manufacturer: Swissjewel
DOI: 10.57703/ce-ndtdz
title: Unpolished ultrananocrystalline diamond

description: unpolished UNCD film on silicon wafer
Substrate Manufacturer : Advanced Diamond Technologies, Inc.
DOI: 10.57703/ce-btpax
title: Microcrystalline Diamond

description: Microcrystalline diamond film deposited on silicon wafer
Substrate Manufacturer : Advanced Diamond Technologies, Inc.
DOI: 10.57703/ce-4r74d
title: Nanocrystalline Diamond

description: Nanocrystalline diamond film deposited on silicon wafer
Substrate Manufacturer : Advanced Diamond Technologies, Inc.
DOI: 10.57703/ce-9bcrf
title: Polished ultrananocrystalline diamond

description: polished UNCD on silicon wafer
Substrate Manufacturer : Advanced Diamond Technologies, Inc.
DOI: 10.57703/ce-jqcfh
title: Unpolished ultrananocrystalline diamond

description: unpolished UNCD film on silicon wafer
Substrate Manufacturer : Advanced Diamond Technologies, Inc.
DOI: 10.57703/ce-gneqk
title: Spherical Ruby tip (500 micron)

description: polished ruby tips used in adhesion testing
material: Ruby
manufacturer: Swissjewel
DOI: 10.57703/ce-v9qwe
title: Synthetic self-affine topography scanned with a virtual spherical probe

description: This surface contains a self-affine topography that has been scanned with a spherical virtual probe of radius 40 nm. The probe was lowered normal to the surface on each point of the reference topography (that is also included here) and the center of the probe was taken as the "measured" value of the topography. The reference topography has a Hurst exponent of 0.8 and was generated with a Fourier-filtering algorithm.

This surface was used to demonstrate tip radius artifacts in: Tevis D. B. Jacobs, Till Junge, Lars Pastewka, “Quantitative Characterization of Surface Topography Using Spectral Analysis.” Surface Topography: Metrology and Properties 5 (1): 013001 (2017). https://doi.org/10.1088/2051-672X/aa51f8
DOI: 10.57703/ce-z7z5m
title: Ultrananocrystalline Diamond TEM cross-section

description: Cross-section UNCD surfaces for TEM from publication:

S. R. Khanal, A. Gujrati, S. B. Vishnubhotla, P. Nowakowski, C. S. Bonifacio, L. Pastewka, T. D. B. Jacobs, "Characterization of small-scale surface topography using transmission electron microscopy", Surf. Topogr.: Metrol. Prop. 6 045004 (2018)

See publication for details.
DOI: 10.57703/ce-mvttv
title: Unpolished UNCD (measured with 10.11 nm AFM tip)

description: Substrate material – Unpolished Ultrananocrystalline Diamond. 
Substrate Manufacturer – Advanced Diamond Technologies Inc.
DOI: 10.5281/zenodo.6337979
title: Topological states in superlattices of HgTe class of materials for engineering three-dimensional flat bands

description: In search of materials with three-dimensional flat band dispersions, using ab-initio computations we investigate how topological phases evolve as a function of hydrostatic pressure and uniaxial strain in two types of superlattices: HgTe/CdTe and HgTe/HgSe. In short-period HgTe/CdTe superlattices, our analysis unveils the presence of isoenergetic nodal lines, which could host strain-induced three-dimensional flat bands at the Fermi level without requiring doping, when fabricated, for instance, as core-shell nanowires. In contrast, HgTe/HgSe short-period superlattices are found to harbor a rich phase diagram with a plethora of topological phases. Notably, the unstrained superlattice realizes an ideal Weyl semimetal with Weyl points situated at the Fermi level. A small-gap topological insulator with multiple band inversions can be obtained by tuning the volume: under compressive uniaxial strain, the material transitions sequentially into a Dirac semimetal to a nodal-line semimetal, and finally into a topological insulator with a single band inversion. The provided repository contains data to reproduce the figures of the corresponding article.
description: The work is supported by the Foundation for Polish Science through the International Research Agendas program co-financed by the European Union within the Smart Growth Operational Programme. This work was financially supported by the National Science Center in the framework of the "PRELUDIUM" (Decision No.: DEC- 2020/37/N/ST3/02338). G. C. acknowledges financial support from "Fondazione Angelo Della Riccia". A. L. acknowledges support from a Marie Skłodowska-Curie Individual Fellowship under grant MagTopCSL (ID 101029345). W. B. acknowledges the support by Narodowe Centrum Nauk (NCN, National Science Centre, Poland) Project No. 2019/34/E/ST3/00404. The work at Northeastern University was supported by the Air Force Office of Scientific Research under award number FA9550-20-1-0322 and benefited from the computational resources of Northeastern University's Advanced Scientific Computation Center (ASCC) and the Discovery Cluster. The work at TIFR Mumbai is supported by the Department of Atomic Energy of the Government of India under project number 12-R&D-TFR-5.10-0100. We acknowledge the access to the computing facilities of the Interdisciplinary Center of Modeling at the University of Warsaw, Grant No. GB84-1 and No. GB84-7. We acknowledge the CINECA award under the ISCRA initiative IsC81 "DISTANCE" Grant, for the availability of high-performance computing resources and support.
DOI: 10.5281/zenodo.6337978
title: Topological states in superlattices of HgTe class of materials for engineering three-dimensional flat bands

description: In search of materials with three-dimensional flat band dispersions, using ab-initio computations we investigate how topological phases evolve as a function of hydrostatic pressure and uniaxial strain in two types of superlattices: HgTe/CdTe and HgTe/HgSe. In short-period HgTe/CdTe superlattices, our analysis unveils the presence of isoenergetic nodal lines, which could host strain-induced three-dimensional flat bands at the Fermi level without requiring doping, when fabricated, for instance, as core-shell nanowires. In contrast, HgTe/HgSe short-period superlattices are found to harbor a rich phase diagram with a plethora of topological phases. Notably, the unstrained superlattice realizes an ideal Weyl semimetal with Weyl points situated at the Fermi level. A small-gap topological insulator with multiple band inversions can be obtained by tuning the volume: under compressive uniaxial strain, the material transitions sequentially into a Dirac semimetal to a nodal-line semimetal, and finally into a topological insulator with a single band inversion. The provided repository contains data to reproduce the figures of the corresponding article.
description: The work is supported by the Foundation for Polish Science through the International Research Agendas program co-financed by the European Union within the Smart Growth Operational Programme. This work was financially supported by the National Science Center in the framework of the "PRELUDIUM" (Decision No.: DEC- 2020/37/N/ST3/02338). G. C. acknowledges financial support from "Fondazione Angelo Della Riccia". A. L. acknowledges support from a Marie Skłodowska-Curie Individual Fellowship under grant MagTopCSL (ID 101029345). W. B. acknowledges the support by Narodowe Centrum Nauk (NCN, National Science Centre, Poland) Project No. 2019/34/E/ST3/00404. The work at Northeastern University was supported by the Air Force Office of Scientific Research under award number FA9550-20-1-0322 and benefited from the computational resources of Northeastern University's Advanced Scientific Computation Center (ASCC) and the Discovery Cluster. The work at TIFR Mumbai is supported by the Department of Atomic Energy of the Government of India under project number 12-R&D-TFR-5.10-0100. We acknowledge the access to the computing facilities of the Interdisciplinary Center of Modeling at the University of Warsaw, Grant No. GB84-1 and No. GB84-7. We acknowledge the CINECA award under the ISCRA initiative IsC81 "DISTANCE" Grant, for the availability of high-performance computing resources and support.
DOI: 10.20363/images-albinaria-crete-1.0
title: Images belonging to: Evaluating Species Delimitation Methods in Radiations: The Land Snail Albinaria cretensis complex on Crete

description: Delimiting species in radiations is notoriously difficult because of the small differences between the incipient species, the star-like tree with short branches between species, incomplete lineage sorting, and the possibility of introgression between several of the incipient species. Next-generation sequencing data may help to overcome some of these problems. We evaluated methods for species delimitation based on genome-wide markers in a land snail radiation on Crete.