Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys  

作　　者：Luis Octavio de Araujo Celso R.C.Rêgo Wolfgang Wenzel Maurício Jeomar Piotrowski Alexandre Cavalheiro Dias Diego Guedes-Sobrinho 

机构地区：[1]Department of Chemistry,Federal University of Paraná,Curitiba 81531-980 Paraná,Brazil [2]Institute of Nanotechnology Hermann-von-Helmholtz-Platz,Karlsruhe Institute of Technology,Karlsruhe,Baden-Württemberg,Germany [3]Department of Physics,Federal University of Pelotas,Pelotas 96010-900 Rio Grande do Sul,Brazil [4]Institute of Physics and International Center of Physics,University of Brasília,Brasília 70919-970 DF,Brazil

出　　处：《npj Computational Materials》2024年第1期1739-1752,共14页计算材料学(英文)

基　　金：The authors thank the Atos and Yemoja Computer at CIMATEC SENAI(Salvador-BA)and“Laboratório Central de Processamento de Alto Desempenho”(LCPAD)financed by FINEP through CT-INFRA/UFPR projects in Brazil to support the electronic structure calculations;Part of this work was performed on the HoreKa supercomputer funded by the Ministry of Science,Research and the Arts Baden-Württemberg and by the Federal Ministry of Education and Research;L.O.A.thanks the Coordination for Improvement of Higher Level Education−CAPES(finance Code 001)for funding;M.J.P.thanks the National Council for Scientific and Technological Development−CNPq(grant number 307345/2021-1);W.W.and C.R.C.R.thank the German Federal Ministry of Education and Research(BMBF)for financial support of the project Innovation-Platform MaterialDigital(www.materialdigital.de)through project funding FKZ number 13XP5094A;A.C.D.thanks the financial support from the National Council for Scientific and Technological Development(CNPq,408144/2022-0);Federal District Research Support Foundation(FAPDF,grant 00193-00001817/2023-43);also the computational resources from“Centro Nacional de Processamento de Alto Desempenho em São Paulo”(CENAPAD-SP,UNICAMP/FINEP-MCTI project)for resources into 897 project,Lobo Carneiro HPC(NACAD)at the Federal University of Rio de Janeiro(UFRJ)into 133 project;support by the KITPublication Fund of the Karlsruhe Institute of Technology.

摘　　要：In this first-principles investigation,we explore the polymorphic features of pseudo-cubic alloys,focusing on the impact of mixing organic and inorganic cations on their structural and electronic properties,configurational disorder,and thermodynamic stability.

关 键 词：stability ALLOYS THERMODYNAMIC 

分 类 号：TG1[金属学及工艺—金属学]