skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Study of Nuclear Clustering from an Ab Initio Perspective

Publication Date:
Sponsoring Org.:
OSTI Identifier:
Grant/Contract Number:
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review Letters
Additional Journal Information:
Journal Volume: 119; Journal Issue: 6; Related Information: CHORUS Timestamp: 2017-08-08 22:12:14; Journal ID: ISSN 0031-9007
American Physical Society
Country of Publication:
United States

Citation Formats

Kravvaris, Konstantinos, and Volya, Alexander. Study of Nuclear Clustering from an Ab Initio Perspective. United States: N. p., 2017. Web. doi:10.1103/PhysRevLett.119.062501.
Kravvaris, Konstantinos, & Volya, Alexander. Study of Nuclear Clustering from an Ab Initio Perspective. United States. doi:10.1103/PhysRevLett.119.062501.
Kravvaris, Konstantinos, and Volya, Alexander. 2017. "Study of Nuclear Clustering from an Ab Initio Perspective". United States. doi:10.1103/PhysRevLett.119.062501.
title = {Study of Nuclear Clustering from an Ab Initio Perspective},
author = {Kravvaris, Konstantinos and Volya, Alexander},
abstractNote = {},
doi = {10.1103/PhysRevLett.119.062501},
journal = {Physical Review Letters},
number = 6,
volume = 119,
place = {United States},
year = 2017,
month = 8

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on August 8, 2018
Publisher's Accepted Manuscript

Citation Metrics:
Cited by: 2works
Citation information provided by
Web of Science

Save / Share:
  • This work presents first principle calculations to understand the adsorption, clustering, migration, and reaction of Pd on three different surfaces of 3C-SiC ({l_brace}111{r_brace}, {l_brace}100{r_brace} C-terminated, and {l_brace}100{r_brace} Si-terminated). The surfaces were chosen based upon experimental and theoretical work. Pd preferably binds to Si-terminated surfaces and has higher migration energies on these surfaces. Pd has low migration energies on non-Si-terminated surfaces facilitating the creation of Pd clusters. About 0.5 eV is gained per Pd atom added to a cluster. Reaction mechanisms are reported for Pd reacting on {l_brace}100{r_brace} surfaces. On the {l_brace}100{r_brace} C-terminated surfaces, a single Pd atom can substitute formore » a C with an energy barrier of 0.48 eV and two Pd atoms can substitute for two C atoms with an energy barrier of 0.04 eV. In both cases, the Pd atoms form Pd-C-C bridges between Si lattice sites. For the {l_brace}100{r_brace} Si-terminated surface, a single Pd atom can substitute for a Si atom with an energy barrier is 1.53 eV. No comparable low energy pathways were found on the {l_brace}111{r_brace} surface.« less
  • Cited by 1
  • The finite-temperature phase diagram of hydrogen in the region of phase IV and its neighborhood was studied using the ab initio molecular dynamics (MD) and the ab initio path-integral molecular dynamics (PIMD). The electronic structures were analyzed using the density-functional theory (DFT), the random-phase approximation, and the diffusion Monte Carlo (DMC) methods. Taking the state-of-the-art DMC results as benchmark, comparisons of the energy differences between structures generated from the MD and PIMD simulations, with molecular and dissociated hydrogens, respectively, in the weak molecular layers of phase IV, indicate that standard functionals in DFT tend to underestimate the dissociation barrier ofmore » the weak molecular layers in this mixed phase. Because of this underestimation, inclusion of the quantum nuclear effects (QNEs) in PIMD using electronic structures generated with these functionals leads to artificially dissociated hydrogen layers in phase IV and an error compensation between the neglect of QNEs and the deficiencies of these functionals in standard ab initio MD simulations exists. This analysis partly rationalizes why earlier ab initio MD simulations complement so well the experimental observations. The temperature and pressure dependencies for the stability of phase IV were also studied in the end and compared with earlier results.« less