Alvin Noe Ladines
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View article: Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
Reflections from the 2024 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry Open
Here, we present the outcomes from the second Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry, which engaged participants across global hybrid locations, resulting in 34 team submissions. The submis…
View article: NOMAD: A distributed web-based platform for managingmaterials science research data
NOMAD: A distributed web-based platform for managingmaterials science research data Open
Materials science research is becoming increasingly data-driven, which requires more effort to manage, share, and publish data.NOMAD is a web-based application that provides data management for materials science research data.In addition t…
View article: Parameterization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re
Parameterization protocol and refinement strategies for accurate and transferable analytic bond-order potentials: Application to Re Open
Interatomic potentials provide a means to simulate extended length and time scales that are outside the reach of ab initio calculations. The development of an interatomic potential for a particular material requires the optimization of the…
View article: Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 Fe$_2$Nb Laves phase
Off-stoichiometric softening and polytypic transformations in the plastic deformation of the C14 Fe$_2$Nb Laves phase Open
Plastic deformation of the brittle C14-Fe$_2$Nb Laves phase occurs mostly by basal slip due to the complex crystal structure. Here, we compare the barriers for basal slip for the known mechanisms of direct slip, synchroshear and undulating…
View article: Shared Metadata for Data-Centric Materials Science
Shared Metadata for Data-Centric Materials Science Open
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps rather than hinders scientific work, the implementation of t…
View article: Tight-binding bond parameters for dimers across the periodic table from density-functional theory
Tight-binding bond parameters for dimers across the periodic table from density-functional theory Open
We obtain parameters for non-orthogonal and orthogonal TB models from\ntwo-atomic molecules for all combinations of elements of period 1 to 6 and\ngroup 3 to 18 of the periodic table. The TB bond parameters for 1711 homoatomic\nand heteroa…
View article: Imaging individual solute atoms at crystalline imperfections in metals
Imaging individual solute atoms at crystalline imperfections in metals Open
Directly imaging all atoms constituting a material and, maybe more importantly, crystalline defects that dictate materials’ properties, remains a formidable challenge. Here, we propose a new approach to chemistry-sensitive field-ion micros…
View article: BOPcat software package for the construction and testing of\n tight-binding models and bond-order potentials
BOPcat software package for the construction and testing of\n tight-binding models and bond-order potentials Open
Atomistic models like tight-binding (TB), bond-order potentials (BOP) and\nclassical potentials describe the interatomic interaction in terms of\nmathematical functions with parameters that need to be adjusted for a\nparticular material. T…
View article: Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases
Crystal-Structure Analysis with Moments of the Density-of-States: Application to Intermetallic Topologically Close-Packed Phases Open
The moments of the electronic density-of-states provide a robust and transparent means for the characterization of crystal structures. Using d-valent canonical tight-binding, we compute the moments of the crystal structures of topologicall…