Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved images
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{
"metadata": {
"is_last": true,
"version": 1,
"title": "Thermodynamics of order and randomness in dopant distributions inferred from atomically resolved images",
"keywords": [
"scanning transmission electron microscopy",
"statistical inference",
"segregation",
"dichalcogenide",
"Monte Carlo simulation"
],
"description": "Exploration of structure-property relationships as a function of dopant concentration is commonly based on mean field theories for solid solutions. However, such theories that work well for semiconductors tend to fail in materials with strong correlations, either in electronic behavior or chemical segregation. In these cases, the details of atomic arrangements are generally not explored and analyzed. The knowledge of the generative physics and chemistry of the material can obviate this problem, since defect configuration libraries as stochastic representation of atomic level structures can be generated, or parameters of mesoscopic thermodynamic models can be derived. To obtain such information for improved predictions, we use data from atomically resolved microscopic images that visualize complex structural correlations within the system and translate them into statistical mechanical models of structure formation. Given the significant uncertainties about the microscopic aspects of the material's processing history along with the limited number of available images, we combine model optimization techniques with the principles of statistical hypothesis testing. We demonstrate the approach on data from a series of atomically-resolved scanning transmission electron microscopy images of MoxRe1\u2212xS2 at varying ratios of Mo/Re stoichiometries, for which we propose an effective interaction model that is then used to generate atomic configurations and make testable predictions at a range of concentrations and formation temperatures.\n\nThis dataset includes STEM image data files and associated python code to perform statistical analysis of the images and simulations.",
"license": "Creative Commons Attribution 4.0 International",
"references": [
{
"url": "https://arxiv.org/abs/1907.05531",
"citation": "L. Vlcek, S. Yang, Y. Gong, P. Ajayan, W. Zhou, M. F. Chisholm, M. Ziatdinov, R. K. Vasudevan, S. V. Kalinin, arXiv:1907.05531 [cond-mat.mtrl-sci] (2019)",
"type": "Preprint"
}
],
"doi": "10.24435/materialscloud:w8-k3",
"conceptrecid": "722",
"publication_date": "Jan 26, 2021, 14:17:08",
"edited_by": 100,
"_oai": {
"id": "oai:materialscloud.org:723"
},
"contributors": [
{
"affiliations": [
"Joint Institute for Computational Sciences, University of Tennessee, Knoxville, Oak Ridge, TN 37831, U.S.A."
],
"email": "lvlcek@utk.edu",
"familyname": "Vlcek",
"givennames": "Lukas"
},
{
"affiliations": [
"Center for Functional Nanomaterials, Brookhaven National Laboratory, New York, U.S.A."
],
"familyname": "Yang",
"givennames": "Shize"
},
{
"affiliations": [
"School of Materials Science and Engineering, Beihang University, Beijing 100191, China"
],
"familyname": "Gong",
"givennames": "Yongji"
},
{
"affiliations": [
"Department of Materials Science and NanoEngineering, Rice University, Houston, Texas 77005, U.S.A."
],
"familyname": "Ajayan",
"givennames": "Pulickel"
},
{
"affiliations": [
"Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge TN 37831, U.S.A."
],
"familyname": "Zhou",
"givennames": "Wu"
},
{
"affiliations": [
"Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge TN 37831, U.S.A."
],
"familyname": "Chisholm",
"givennames": "Matthew"
},
{
"affiliations": [
"Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge TN 37831, U.S.A."
],
"familyname": "Ziatdinov",
"givennames": "Maxim"
},
{
"affiliations": [
"Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge TN 37831, U.S.A."
],
"email": "vasudevanrk@ornl.gov",
"familyname": "Vasudevan",
"givennames": "Rama"
},
{
"affiliations": [
"Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge TN 37831, U.S.A."
],
"email": "sergei2@ornl.gov",
"familyname": "Kalinin",
"givennames": "Sergei"
}
],
"owner": 297,
"license_addendum": null,
"mcid": "2021.21",
"_files": [
{
"size": 15721560,
"checksum": "md5:52192f8eab383cb2e195402c571e9b0a",
"description": "STEM image of Re_{x}Mo_{1-x}S_{2} with x = 0.05",
"key": "re05.h5"
},
{
"size": 7850788,
"checksum": "md5:be380a1d29867a7a16d29baf2e06f598",
"description": "STEM image of Re_{x}Mo_{1-x}S_{2} with x = 0.55",
"key": "re55.h5"
},
{
"size": 7850492,
"checksum": "md5:3dd90e7b7074f9db43b50a56a8a8e477",
"description": "STEM image of Re_{x}Mo_{1-x}S_{2} with x = 0.78",
"key": "re78.h5"
},
{
"size": 7865876,
"checksum": "md5:f988d1b10cb9c38ecdd5ef9502a01b34",
"description": "STEM image of Re_{x}Mo_{1-x}S_{2} with x = 0.95",
"key": "re95.h5"
},
{
"size": 1635046,
"checksum": "md5:d6736ecf494cf7a0789c3f27948d0d7f",
"description": "Python Jupyter notebook for processing included STEM image files",
"key": "MoReS_image_analysis.ipynb"
},
{
"size": 2200950,
"checksum": "md5:73c56191109d43ae16dcc6b158998b12",
"description": "R Jupyter notebook for running indicator Gaussian Process simulations of Re/Mo atom distributions based on STEM images",
"key": "MoReS_GP_simulation.ipynb"
},
{
"size": 178694,
"checksum": "md5:be1d8831ff99d38ecb12b494864fdd5e",
"description": "Python Jupyter notebook for the analysis of GP simulations",
"key": "MoReS_simulation_analysis.ipynb"
},
{
"size": 30286,
"checksum": "md5:d812a9601123ced5186db2b652f9a42f",
"description": "Utility functions needed by the included Jupyter notebooks",
"key": "utils.py"
}
],
"id": "723",
"status": "published"
},
"revision": 6,
"updated": "2021-12-06T14:11:40.675825+00:00",
"created": "2021-01-20T18:25:59.066304+00:00",
"id": "723"
}