Zobrazeno 1 - 10
of 63
pro vyhledávání: '"Mark Mostoller"'
Publikováno v:
Physical Review B. 58:6019-6025
Elastic constants of a bulk silicon crystal are calculated using the Monte Carlo (MC) technique in conjunction with an isoenthalpic-isotension-isobaric ensemble (HtN ensemble) and the Stillinger-Weber (SW) potential or one of the Tersoff potentials.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c6a9a81fb90d5556418191d6ed24b870
https://doi.org/10.1103/physrevb.58.6019
https://doi.org/10.1103/physrevb.58.6019
Publikováno v:
Physical Review Letters. 79:3431-3434
A large-scale study of the {open_quotes}inherent structures{close_quotes} (IS) associated with equilibrium two-dimensional Lennard-Jones systems is presented. The results validate, for simple 2D fluids, an essential premise of inherent-structures the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ee6033f8ec4f8174daad642756e48d4a
https://doi.org/10.1103/physrevlett.79.3431
https://doi.org/10.1103/physrevlett.79.3431
Publikováno v:
Modelling and Simulation in Materials Science and Engineering. 5:337-346
The temperature dependence of the elastic constants of Ni is calculated using molecular dynamics (MD) simulations in conjunction with the embedded atom method (EAM). The Parrinello - Rahman version of molecular dynamics is employed along with the flu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0f47aef1991e5c65d2310cffc5c1b1a7
https://doi.org/10.1088/0965-0393/5/4/003
https://doi.org/10.1088/0965-0393/5/4/003
Publikováno v:
Physical Review B. 55:15868-15873
First-principles calculations on the geometry and stability of ${\mathrm{Al}}_{\mathrm{n}}$${\mathrm{B}}_{\mathrm{m}}$ clusters have been carried out to examine the effect of size, composition, and electronic-shell filling on their relative stability
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::83bd229be9afa01b901843147f70df0f
https://doi.org/10.1103/physrevb.55.15868
https://doi.org/10.1103/physrevb.55.15868
Autor:
D. Lee, Mark Mostoller, Andrew T. Boothroyd, Fatih Dogan, Herbert A. Mook, Gabriel Aeppli, Pengcheng Dai, Kamel Salama
Publikováno v:
Physical Review Letters. 77:370-373
A novel neutron scattering technique has been utilized to discover one-dimensional fluctuations with a very sharply defined modulation period of 16.65 Angstrom along the b(a) direction in YBa2Cu3O6.93. The fluctuations are found to be absent in the r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c307d2403be1365fa8c5829ca87bab69
https://doi.org/10.1103/physrevlett.77.370
https://doi.org/10.1103/physrevlett.77.370
Publikováno v:
Chemical Physics Letters. 248:213-217
The stability of the crystalline phase of a cluster-assembled solid K(Al 13 ) has been investigated using first-principles total energy calculations. We find that K(Al 13 ) may form in the CsCl structure with a lattice constant of 6.52 A. Unlike the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ded236542dce781d1b1222a4f8a38640
https://doi.org/10.1016/0009-2614(95)01339-3
https://doi.org/10.1016/0009-2614(95)01339-3
Publikováno v:
Physical Review B. 51:17192-17195
{ital Ab} {ital initio}, tight-binding, and classical calculations have been done for ({ital a}/2){l_angle}110{r_angle} edge dislocation dipoles in Si at separations of 7.5--22.9 A in unit cells comprising 32--288 atoms. These calculations show state
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1d6c0886f3618c7a8fdf552384729ba5
https://doi.org/10.1103/physrevb.51.17192
https://doi.org/10.1103/physrevb.51.17192
Publikováno v:
Physical Review Letters. 74:4019-4022
Large scale molecular dynamics simulations of two-dimensional melting have been carried out using a recently revised Parrinello-Rahman scheme on massively parallel supercomputers. A metastable state is observed between the solid and liquid phases in
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2fbde13c9426b73b53d0aa857fe04fc8
https://doi.org/10.1103/physrevlett.74.4019
https://doi.org/10.1103/physrevlett.74.4019
Publikováno v:
Physical Review B. 50:12183-12186
Results are presented for the atomic structure and energetics of possible intersections of (necessarily) orthogonal (a/2)〈110〉 edge dislocations in Ge/Si bicrystals, as predicted by classical simulations. The most compact structure is found to be
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b85c7c8bd79003c758912dff17c6a989
https://doi.org/10.1103/physrevb.50.12183
https://doi.org/10.1103/physrevb.50.12183
Publikováno v:
Physical Review Letters. 72:1494-1497
In the course of atomistic simulations of the dislocation array at the Ge/Si(001) interface, we have generated a new closed symmetric defect structure comprising eighteen atoms that may be found in a variety of circumstances including dislocation int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9024ffb4cd0c5659ebf5909cc092b292
https://doi.org/10.1103/physrevlett.72.1494
https://doi.org/10.1103/physrevlett.72.1494