OpenKIM · EAM Dynamo Ackland 1992 Ti MO_748534961139_005 · Interatomic Potentials and Force Fields

Jump to: Tests | Visualizers | Files | Wiki

EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005

Title A single sentence description.	Finnis-Sinclair potential (LAMMPS cubic hermite tabulation) for Ti for the hcp-fcc transition developed by Ackland (1992) v005
Description A short description of the Model describing its key features including for example: type of model (pair potential, 3-body potential, EAM, etc.), modeled species (Ac, Ag, ..., Zr), intended purpose, origin, and so on.	It is shown that any force model using short-range pair-functional interactions can only have three independent h.c.p. elastic constants. Empirical data show that these elastic properties are nearly realized in a number of materials. A new parametrization of a Finnis-Sinclair-type many-body potential for titanium is presented using these relations. Particular care is taken to describe the anisotropy of the shear constants and the deviation of the c/a lattice parameter ratio from ideal, while maintaining smooth monotonic functions. Energies, stresses and reconstruction modes of various low-index surfaces are calculated and general rules for surface stability are proposed. Various stacking faults on the basal and pyramidal plane are investigated. This potential is widely used for radiation damage and gives a nice hcp-bcc martensitic transition. Available with early cross potentials for complete Ti3Al TiAl and TiAl3 system.
Species The supported atomic species.	Ti
Disclaimer A short statement of applicability which will accompany any results computed using it. A developer can use the disclaimer to inform users of the intended use of this KIM Item.	Stacking fault energy in hcp is too low. Basal dislocations can be formed, and well as prismatic.
Content Origin	NIST IPRP(http://www.ctcms.nist.gov/potentials/Ti.html)
Content Other Locations	http://homepages.ed.ac.uk/graeme/moldy/moldy.html

Contributor	gjackland
Maintainer	gjackland
Author	Graeme J. Ackland
Publication Year	2018
Source Citations A citation to primary published work(s) that describe this KIM Item.	Ackland GJ (1992) Theoretical study of titanium surfaces and defects with a new many-body potential. Philosophical Magazine A 66(6):917–932. doi:10.1080/01418619208247999 Ackland GJ, et al. (2011) The MOLDY short-range molecular dynamics package. Computer Physics Communications 182(12):2587–2604. doi:10.1016/j.cpc.2011.07.014
Item Citation	Click here to download a citation in BibTeX format.

Short KIM ID The unique KIM identifier code.	MO_748534961139_005
Extended KIM ID The long form of the KIM ID including a human readable prefix (100 characters max), two underscores, and the Short KIM ID. Extended KIM IDs can only contain alpha-numeric characters (letters and digits) and underscores and must begin with a letter.	EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_005
DOI	10.25950/276be3c4 https://doi.org/10.25950/276be3c4 https://search.datacite.org/works/10.25950/276be3c4
KIM Item Type Specifies whether this is a Stand-alone Model (software implementation of an interatomic model); Parameterized Model (parameter file to be read in by a Model Driver); Model Driver (software implementation of an interatomic model that reads in parameters).	Parameterized Model using Model Driver EAM_Dynamo__MD_120291908751_005
Driver	EAM_Dynamo__MD_120291908751_005
KIM API Version	2.0
Programming Language(s) The programming languages used in the code and the percentage of the code written in each one. "N/A" means "not applicable" and refers to model parameterizations which only include parameter tables and have no programming language.	N/A

Previous Version	EAM_Dynamo_Ackland_1992_Ti__MO_748534961139_004

Verification Check Dashboard

(Click here to learn more about Verification Checks)

Grade	Name	Category	Brief Description	Full Results	Aux File(s)
P All elements claimed by model are supported in at least one of the tested configrations.	vc-species-supported-as-stated	mandatory	The model supports all species it claims to support; see full description.	Results	Files
P Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.	vc-periodicity-support	mandatory	Periodic boundary conditions are handled correctly; see full description.	Results	Files
P Model energy has permutation symmetry for all configurations the model was able to compute.	vc-permutation-symmetry	mandatory	Total energy and forces are unchanged when swapping atoms of the same species; see full description.	Results	Files
B The letter grade B was assigned because the normalized error in the computation was 2.63848e-08 compared with a machine precision of 2.22045e-16. The letter grade was based on 'score=log10(error/eps)', with ranges A=[0, 7.5], B=(7.5, 10.0], C=(10.0, 12.5], D=(12.5, 15.0), F>15.0. 'A' is the best grade, and 'F' indicates failure.	vc-forces-numerical-derivative	consistency	Forces computed by the model agree with numerical derivatives of the energy; see full description.	Results	Files
F The model is C^0 continuous. This means that the model has continuous energy, but a discontinuous first derivative.	vc-dimer-continuity-c1	informational	The energy versus separation relation of a pair of atoms is C1 continuous (i.e. the function and its first derivative are continuous); see full description.	Results	Files
P Model energy and forces are invariant with respect to rigid-body motion (translation and rotation) for all configurations the model was able to compute.	vc-objectivity	informational	Total energy is unchanged and forces transform correctly under rigid-body translation and rotation; see full description.	Results	Files
P Model energy has inversion symmetry for all configurations the model was able to compute.	vc-inversion-symmetry	informational	Total energy is unchanged and forces change sign when inverting a configuration through the origin; see full description.	Results	Files
P No memory leak detected.	vc-memory-leak	informational	The model code does not have memory leaks (i.e. it releases all allocated memory at the end); see full description.	Results	Files
P All threads give identical results for tested case. Model appears to be thread safe.	vc-thread-safe	mandatory	The model returns the same energy and forces when computed in serial and when using parallel threads for a set of configurations. Note that this is not a guarantee of thread safety; see full description.	Results	Files

This bar chart plot shows the mono-atomic body-centered cubic (bcc) lattice constant predicted by the current model (shown in the unique color) compared with the predictions for all other models in the OpenKIM Repository that support the species. The vertical bars show the average and standard deviation (one sigma) bounds for all model predictions. Graphs are generated for each species supported by the model.

Species: Ti