Tailoring material properties often requires understanding the solidification process.Herein,we introduce the geometric descriptor Soliquidy,which numerically captures the Euclidean transport cost between the translat...Tailoring material properties often requires understanding the solidification process.Herein,we introduce the geometric descriptor Soliquidy,which numerically captures the Euclidean transport cost between the translationally disordered versus ordered states of a materials.As a testbed,we apply Soliquidy to the classification of glass-forming metal alloys.By extending and combining an experimental library of metallic thin films(glass/no-glass)with the aflow.org computational database(geometrical and energetic information of mixtures)we found that the combination of Soliquity and formation enthalpies generates an effective classifier for glass formation.Such a classifier is then used to tackle a public dataset of metallic glasses showing that the glass-agnostic assumptions of Soliquity can be useful for understanding kinetically-controlled phase transitions.展开更多
The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures.The open-source AFLOW-XtalFinder package was developed to solve this...The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures.The open-source AFLOW-XtalFinder package was developed to solve this problem.It symbolically maps structures into standard designations following the AFLOW Prototype Encyclopedia and calculates the internal degrees of freedom consistent with the International Tables for Crystallography.To ensure uniqueness,structures are analyzed and compared via symmetry,local atomic geometries,and crystal mapping techniques,simultaneously grouping them by similarity.The software(i)distinguishes distinct crystal prototypes and atom decorations,(ii)determines equivalent spin configurations,(iii)reveals compounds with similar properties,and(iv)guides the discovery of unexplored materials.The operations are accessible through a Python module ready for workflows,and through command line syntax.All the 4+million compounds in the AFLOW.org repositories are mapped to their ideal prototype,allowing users to search database entries via symbolic structure-type.Furthermore,15,000 unique structures—sorted by prevalence—are extracted from the AFLOW-ICSD catalog to serve as future prototypes in the Encyclopedia.展开更多
The need for improved functionalities is driving the search for more complicated multi-component materials.Despite the factorially increasing composition space,ordered compounds with four or more species are rare.Here...The need for improved functionalities is driving the search for more complicated multi-component materials.Despite the factorially increasing composition space,ordered compounds with four or more species are rare.Here,we unveil the competition between the gain in enthalpy and entropy with increasing number of species by statistical analysis of the AFLOW data repositories.A threshold in the number of species is found where entropy gain exceeds enthalpy gain.Beyond that,enthalpy can be neglected,and disorder—complete or partial—is unavoidable.展开更多
Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations.Unfortunately,many of the traditional methods fail when the global crystal sym...Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations.Unfortunately,many of the traditional methods fail when the global crystal symmetry is broken,even when the distortion is only a slight perturbation(e.g.,Jahn-Teller like distortions).Here we introduce a flexible and generalizable parametric relaxation scheme and implement it in the all-electron code FHI-aims.This approach utilizes parametric constraints to maintain symmetry at any level.After demonstrating the method’s ability to relax metastable structures,we highlight its adaptability and performance over a test set of 359 materials,across 13 lattice prototypes.Finally we show how these constraints can reduce the number of steps needed to relax local lattice distortions by an order of magnitude.The flexibility of these constraints enables a significant acceleration of high-throughput searches for novel materials for numerous applications.展开更多
基金supported by the Office of Naval Research under grants N00014-20-1-2200 and N00014-20-1-2225supported by high-performance computer time and resources from the DoD High-Performance Computing Modernization Program(Frontier).We acknowledge Auro Scientific,LLC for computational support.
文摘Tailoring material properties often requires understanding the solidification process.Herein,we introduce the geometric descriptor Soliquidy,which numerically captures the Euclidean transport cost between the translationally disordered versus ordered states of a materials.As a testbed,we apply Soliquidy to the classification of glass-forming metal alloys.By extending and combining an experimental library of metallic thin films(glass/no-glass)with the aflow.org computational database(geometrical and energetic information of mixtures)we found that the combination of Soliquity and formation enthalpies generates an effective classifier for glass formation.Such a classifier is then used to tackle a public dataset of metallic glasses showing that the glass-agnostic assumptions of Soliquity can be useful for understanding kinetically-controlled phase transitions.
基金D.CF acknowkedga support from the Duke University Provosts Potdactonal Rellowship Program SC xknowi edas suppart by DOD-ONR(ND001417-1-2090)the Alaxandar von Humbaidh Foundation。
文摘The accelerated growth rate of repository entries in crystallographic databases makes it arduous to identify and classify their prototype structures.The open-source AFLOW-XtalFinder package was developed to solve this problem.It symbolically maps structures into standard designations following the AFLOW Prototype Encyclopedia and calculates the internal degrees of freedom consistent with the International Tables for Crystallography.To ensure uniqueness,structures are analyzed and compared via symmetry,local atomic geometries,and crystal mapping techniques,simultaneously grouping them by similarity.The software(i)distinguishes distinct crystal prototypes and atom decorations,(ii)determines equivalent spin configurations,(iii)reveals compounds with similar properties,and(iv)guides the discovery of unexplored materials.The operations are accessible through a Python module ready for workflows,and through command line syntax.All the 4+million compounds in the AFLOW.org repositories are mapped to their ideal prototype,allowing users to search database entries via symbolic structure-type.Furthermore,15,000 unique structures—sorted by prevalence—are extracted from the AFLOW-ICSD catalog to serve as future prototypes in the Encyclopedia.
基金Research sponsored by DODONR(N00014-15-1-2863,N00014-16-1-2326,and N00014-17-1-2876).
文摘The need for improved functionalities is driving the search for more complicated multi-component materials.Despite the factorially increasing composition space,ordered compounds with four or more species are rare.Here,we unveil the competition between the gain in enthalpy and entropy with increasing number of species by statistical analysis of the AFLOW data repositories.A threshold in the number of species is found where entropy gain exceeds enthalpy gain.Beyond that,enthalpy can be neglected,and disorder—complete or partial—is unavoidable.
基金This project was supported by TEC1p(the European Research Council(ERC)Horizon 2020 research and innovation programme,grant agreement No.740233)BigMax(the Max Planck Society’s Research Network on Big-Data-Driven Materials-Science)+1 种基金the NOMAD pillar of the FAIR-DI e.V.association.SC and DH acknowledges U.S.DOD-ONR(Grants No.N00014-17-1-2090)D.H.acknowledges support from the U.S.DOD through the National Defense Science and Engineering Graduate(NDSEG)Fellowship Program.
文摘Reducing parameter spaces via exploiting symmetries has greatly accelerated and increased the quality of electronic-structure calculations.Unfortunately,many of the traditional methods fail when the global crystal symmetry is broken,even when the distortion is only a slight perturbation(e.g.,Jahn-Teller like distortions).Here we introduce a flexible and generalizable parametric relaxation scheme and implement it in the all-electron code FHI-aims.This approach utilizes parametric constraints to maintain symmetry at any level.After demonstrating the method’s ability to relax metastable structures,we highlight its adaptability and performance over a test set of 359 materials,across 13 lattice prototypes.Finally we show how these constraints can reduce the number of steps needed to relax local lattice distortions by an order of magnitude.The flexibility of these constraints enables a significant acceleration of high-throughput searches for novel materials for numerous applications.
