@Comment { \documentclass{article} \usepackage{url} \begin{document} This Model originally published in \cite{OpenKIM-MO:309653492217:000a} is archived in \cite{OpenKIM-MO:309653492217:000, OpenKIM-MD:080127949983:000, tadmor:elliott:2011, elliott:tadmor:2011}. \bibliographystyle{vancouver} \bibliography{kimcite-MO_309653492217_000.bib} \end{document} } @Misc{OpenKIM-MO:309653492217:000, author = {Joshua S. Gibson and Sriram Goverapet Srinivasan and Michael I. Baskes and Ronald E. Miller and Angela K. Wilson}, title = {{T}itanium model for multi-state modified embedded atom method}, howpublished = {OpenKIM, \url{https://openkim.org/cite/MO_309653492217_000}}, keywords = {OpenKIM, Model, MO_309653492217_000}, publisher = {OpenKIM}, year = 2016, } @Misc{OpenKIM-MD:080127949983:000, author = {Joshua S. Gibson and Michael I. Baskes and Sriram Goverapet Srinivasan and Steven Valone and Richard G. Hoagland}, title = {{M}ulti-{S}tate {M}odified {E}mbedded {A}tom {M}ethod ({MSMEAM})}, howpublished = {OpenKIM, \url{https://openkim.org/cite/MD_080127949983_000}}, keywords = {OpenKIM, Model Driver, MD_080127949983_000}, publisher = {OpenKIM}, year = 2016, } @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = {2011}, volume = {63}, number = {7}, pages = {17}, doi = {10.1007/s11837-011-0102-6}, } @Misc{elliott:tadmor:2011, author = {Ryan S. Elliott and Ellad B. Tadmor}, title = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})}, howpublished = {\url{https://openkim.org/kim-api}}, publisher = {OpenKIM}, year = 2011, doi = {10.25950/ff8f563a}, } @Article{OpenKIM-MO:309653492217:000a, abstract = {The continuing search for broadly applicable, predictive, and unique potential functions led to the invention of the multi-state modified embedded atom method (MS-MEAM) (Baskes et al 2007 Phys. Rev. B 75 094113). MS-MEAM replaced almost all of the prior arbitrary choices of the MEAM electron densities, embedding energy, pair potential, and angular screening functions by using first-principles computations of energy/volume relationships for multiple reference crystal structures and transformation paths connecting those reference structures. This strategy reasonably captured diverse interactions between atoms with variable coordinations in a face-centered-cubic (fcc)-stable copper system. However, a straightforward application of the original MS-MEAM framework to model technologically useful hexagonal-close-packed (hcp) metals proved elusive. This work describes the development of an hcp-stable/fcc-metastable MS-MEAM to model titanium by introducing a new angular function within the background electron density description. This critical insight enables the titanium MS-MEAM potential to reproduce first principles computations of reference structures and transformation paths extremely well. Importantly, it predicts lattice and elastic constants, defect energetics, and dynamics of non-ideal hcp and liquid titanium in good agreement with first principles computations and corresponding experiments, and often better than the three well-known literature models used as a benchmark. The titanium MS-MEAM has been made available in the Knowledgebase of Interatomic Models (https://openkim.org/) (Tadmor et al 2011 JOM 63 17).}, author = {Gibson, J S and Srinivasan, S G and Baskes, M I and Miller, R E and Wilson, A K}, doi = {10.1088/1361-651x/25/1/015010}, journal = {Modelling and Simulation in Materials Science and Engineering}, month = {dec}, number = {1}, pages = {015010}, publisher = {{IOP} Publishing}, title = {A multi-state modified embedded atom method potential for titanium}, volume = {25}, year = {2016}, }