http://prb.aps.org/ Recently published articles in Phys. Rev. B in the Table of Content section "Structure, structural phase transitions, mechanical properties, defects" en-us Copyright (c) 2009 The American Physical Society 2009-11-22T06:15:46-05:00 assocpub@aps.org rss@aps.org hourly 4 2009-11-22T06:15:46-05:00 rss@aps.org http://link.aps.org/doi/10.1103/PhysRevB.80.174114 Author(s): Joachim Paier, Cristian V. Diaconu, Gustavo E. Scuseria, Manuel Guidon, Joost VandeVondele, and Jürg Hutter<br/>Calculating highly accurate thermochemical properties of condensed matter via wave-function-based approaches (such as, e.g., Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing accurate Hartree-Fock energies for solid LiH in a large Gaus...<br/>[Phys. Rev. B 80, 174114] Published Fri Nov 20, 2009 Joachim Paier, Cristian V. Diaconu, Gustavo E. Scuseria, Manuel Guidon, Joost VandeVondele, and Jürg Hutter 2009-11-20T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174114 Phys. Rev. B 80, 174114 text/html article Physical Review B 80 17 2009-11-20T00:00:00-05:00 174114 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184113 Author(s): E. G. Gamaly, N. R. Madsen, D. Golberg, and A. V. Rode<br/>Formation of carbon nanoclusters in a single-laser-pulse created ablation plume was studied both in vacuum and in a noble gas environment at various pressures. The developed theory provides cluster radius dependence on combination of laser parameters, properties of ablated material, and type and pre...<br/>[Phys. Rev. B 80, 184113] Published Thu Nov 19, 2009 E. G. Gamaly, N. R. Madsen, D. Golberg, and A. V. Rode 2009-11-19T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184113 Phys. Rev. B 80, 184113 text/html article Physical Review B 80 18 2009-11-19T00:00:00-05:00 184113 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174113 Author(s): F. Gala and G. Zollo<br/>The growth process of small self-interstitial clusters I_{n} (n≤7) in crystalline GaAs has been addressed by semi-empirical tight-binding molecular-dynamics technique. The I_{n} ground-state structures have been found among many possible choices of topological properties and stoichiometric composi...<br/>[Phys. Rev. B 80, 174113] Published Thu Nov 19, 2009 F. Gala and G. Zollo 2009-11-19T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174113 Phys. Rev. B 80, 174113 text/html article Physical Review B 80 17 2009-11-19T00:00:00-05:00 174113 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174112 Author(s): B. C. Daly, K. Kang, Y. Wang, and David G. Cahill<br/>We report ultrafast optical measurements of the attenuation of 50 and 100 GHz longitudinal acoustic-phonon pulses in Si. Picosecond acoustic measurements were made at temperatures 50<T<300 K on thinned ( 50-μm -thick) wafers. The measured phonon lifetimes at 300 K, ≈5–7 ns , are an order of magnitude less than expected based on three-phonon scattering rates derived from thermal conductivity data. We find instead that relaxational damping is the dominant mechanism in this frequency and temperature range. This attenuation sets an intrinsic limit on the quality factor of nanomechanical resonators that operate near room temperature.<br/>[Phys. Rev. B 80, 174112] Published Thu Nov 19, 2009 B. C. Daly, K. Kang, Y. Wang, and David G. Cahill 2009-11-19T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174112 Phys. Rev. B 80, 174112 text/html article Physical Review B 80 17 2009-11-19T00:00:00-05:00 174112 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.172104 Author(s): B. K. Godwal, E. A. Petruska, S. Speziale, J. Yan, S. M. Clark, M. B. Kruger, and R. Jeanloz<br/>X-ray diffraction measurements and Raman spectroscopy at room temperature document the equation of state and the frequency shifts for E_{g} , T_{2g} , and A_{1g} vibrational modes of polycrystalline LaB_{6} under pressure. The data exhibit smooth pressure dependencies, yielding a zero-pressure isoth...<br/>[Phys. Rev. B 80, 172104] Published Thu Nov 19, 2009 B. K. Godwal, E. A. Petruska, S. Speziale, J. Yan, S. M. Clark, M. B. Kruger, and R. Jeanloz 2009-11-19T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.172104 Phys. Rev. B 80, 172104 text/html article Physical Review B 80 17 2009-11-19T00:00:00-05:00 172104 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184112 Author(s): Jesús Graciani, Said Hamad, and Javier Fdez. Sanz<br/>The stability and structural properties of titanium oxynitrides, TiN_{1−x} O_{x} , of different compositions are theoretically analyzed by means of first-principles periodic density-functional calculations. We show that at x=0.55–0.6 there is a change in the preferred structure from that of NaCl...<br/>[Phys. Rev. B 80, 184112] Published Wed Nov 18, 2009 Jesús Graciani, Said Hamad, and Javier Fdez. Sanz 2009-11-18T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184112 Phys. Rev. B 80, 184112 text/html article Physical Review B 80 18 2009-11-18T00:00:00-05:00 184112 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184111 Author(s): M. Mantina, S. L. Shang, Y. Wang, L. Q. Chen, and Z. K. Liu<br/>In this work, appropriate description of interactions of 3d transition metals in aluminum (Al-3d) is attained from first-principles using LDA+U potential within density-functional theory. By reproducing diffusion coefficients of 3d transition metals in aluminum in agreement with reliable data from e...<br/>[Phys. Rev. B 80, 184111] Published Wed Nov 18, 2009 M. Mantina, S. L. Shang, Y. Wang, L. Q. Chen, and Z. K. Liu 2009-11-18T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184111 Phys. Rev. B 80, 184111 text/html article Physical Review B 80 18 2009-11-18T00:00:00-05:00 184111 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184110 Author(s): Lars Ismer, Min Sik Park, Anderson Janotti, and Chris G. Van de Walle<br/>Using first-principles methods we have studied the interactions between hydrogen impurities and vacancies in hcp Mg and fcc Al. We find that single vacancies can, in principle, host up to 9 H atoms in Mg and 10 in Al, not 12 as recently reported in the case of Al. The difference between our results ...<br/>[Phys. Rev. B 80, 184110] Published Tue Nov 17, 2009 Lars Ismer, Min Sik Park, Anderson Janotti, and Chris G. Van de Walle 2009-11-17T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184110 Phys. Rev. B 80, 184110 text/html article Physical Review B 80 18 2009-11-17T00:00:00-05:00 184110 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184109 Author(s): Mario Santoro and Federico A. Gorelli<br/>The investigation of the high-pressure phase diagram of CO_{2} , specifically in the nonmolecular forms, is a challenging experimental issue, due to the large metastability of this material. Here we report on the determination of the pressure threshold for forming nonmolecular CO_{2} from the molecu...<br/>[Phys. Rev. B 80, 184109] Published Tue Nov 17, 2009 Mario Santoro and Federico A. Gorelli 2009-11-17T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184109 Phys. Rev. B 80, 184109 text/html article Physical Review B 80 18 2009-11-17T00:00:00-05:00 184109 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184108 Author(s): C. Witte, S. D. Findlay, M. P. Oxley, J. J. Rehr, and L. J. Allen<br/>Beyond chemical information, the fine structure of an absorption edge gives bonding and electronic information. We provide a synthesis of fine structure and dynamical scattering theory, allowing the exploration of the effects of dynamical scattering on the measured fine structure. We discuss the eff...<br/>[Phys. Rev. B 80, 184108] Published Tue Nov 17, 2009 C. Witte, S. D. Findlay, M. P. Oxley, J. J. Rehr, and L. J. Allen 2009-11-17T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184108 Phys. Rev. B 80, 184108 text/html article Physical Review B 80 18 2009-11-17T00:00:00-05:00 184108 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.180101 Author(s): Eduard Vives, Daniel Soto-Parra, Lluís Mañosa, Ricardo Romero, and Antoni Planes<br/>An experimental study of the statistical distribution of acoustic emission avalanches in martensitic transitions is presented. The critical exponents characterizing the power-law distributions of avalanches are measured as a function of cycling under soft-driving (stress-driving) and hard-driving (s...<br/><img src="http://prola.aps.org/graphics/rapid30x30.gif" width="30" height="30" alt="Rapid Communication"/><br/>[Phys. Rev. B 80, 180101] Published Tue Nov 17, 2009 Eduard Vives, Daniel Soto-Parra, Lluís Mañosa, Ricardo Romero, and Antoni Planes 2009-11-17T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.180101 Phys. Rev. B 80, 180101 text/html article Physical Review B 80 18 2009-11-17T00:00:00-05:00 180101 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174111 Author(s): Judy N. Hart, Frederik Claeyssens, Neil L. Allan, and Paul W. May<br/>We have examined the potential energy hypersurfaces for the carbon-rich phases of carbon nitride, CN and C_{3} N , and discovered low-energy structures different from those reported previously. Trends in the preferred local bonding environments have been analyzed as a function of nitrogen content. F...<br/>[Phys. Rev. B 80, 174111] Published Tue Nov 17, 2009 Judy N. Hart, Frederik Claeyssens, Neil L. Allan, and Paul W. May 2009-11-17T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174111 Phys. Rev. B 80, 174111 text/html article Physical Review B 80 17 2009-11-17T00:00:00-05:00 174111 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184107 Author(s): J. Chaigneau, R. Haumont, and J. M. Kiat<br/>Ferroelectric properties of Bi_{1−x} Pb_{x} FeO_{3} , through a structural approach, by structural Rietveld refinement and x-ray diffraction versus temperature have been carried out. This study allows us to draw a phase diagram for the system Bi_{1−x} Pb_{x} FeO_{3} . Although lead atom gets a l...<br/>[Phys. Rev. B 80, 184107] Published Mon Nov 16, 2009 J. Chaigneau, R. Haumont, and J. M. Kiat 2009-11-16T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184107 Phys. Rev. B 80, 184107 text/html article Physical Review B 80 18 2009-11-16T00:00:00-05:00 184107 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174110 Author(s): M. L. Falin, O. A. Anikeenok, V. A. Latypov, N. M. Khaidukov, F. Callens, H. Vrielinck, and A. Hoefstaetter<br/>The results of an electron-nuclear double resonance study of the cubic paramagnetic Yb^{3+} center in Cs_{2} NaYF_{6} and CsCaF_{3} single crystals are presented. The values and signs of the transferred hyperfine interaction (THFI) parameters for several neighboring shells are determined. It is foun...<br/>[Phys. Rev. B 80, 174110] Published Fri Nov 13, 2009 M. L. Falin, O. A. Anikeenok, V. A. Latypov, N. M. Khaidukov, F. Callens, H. Vrielinck, and A. Hoefstaetter 2009-11-13T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174110 Phys. Rev. B 80, 174110 text/html article Physical Review B 80 17 2009-11-13T00:00:00-05:00 174110 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174109 Author(s): T. J. Parolin, J. Shi, Z. Salman, K. H. Chow, P. Dosanjh, H. Saadaoui, Q. Song, M. D. Hossain, R. F. Kiefl, C. D. P. Levy, M. R. Pearson, and W. A. MacFarlane<br/>We report results of beta-detected NMR of ^{8} Li^{+} implanted in Nb at high magnetic field. We identify two distinct sites for ^{8} Li in the body-centered lattice. At low temperature, the site is characterized by a well-defined quadrupolar splitting. At about 50 K this site becomes unstable. Clos...<br/>[Phys. Rev. B 80, 174109] Published Fri Nov 13, 2009 T. J. Parolin, J. Shi, Z. Salman, K. H. Chow, P. Dosanjh, H. Saadaoui, Q. Song, M. D. Hossain, R. F. Kiefl, C. D. P. Levy, M. R. Pearson, and W. A. MacFarlane 2009-11-13T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174109 Phys. Rev. B 80, 174109 text/html article Physical Review B 80 17 2009-11-13T00:00:00-05:00 174109 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184106 Author(s): Avinash M. Dongare, Matthew Neurock, and Leonid V. Zhigilei<br/>A computationally efficient interatomic potential is developed for the description of interatomic interactions in multicomponent systems composed of metals, Si and Ge. The potential is based on reformulation of the embedded atom method (EAM) potential for metals and Stillinger-Weber (SW) potential c...<br/>[Phys. Rev. B 80, 184106] Published Thu Nov 12, 2009 Avinash M. Dongare, Matthew Neurock, and Leonid V. Zhigilei 2009-11-12T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184106 Phys. Rev. B 80, 184106 text/html article Physical Review B 80 18 2009-11-12T00:00:00-05:00 184106 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174108 Author(s): M. Tokairin, K. Fujiwara, K. Kutsukake, N. Usami, and K. Nakajima<br/>We investigated the formation mechanism of a faceted crystal-melt interface by in situ observation. It was directly proved that a wavy perturbation is introduced into a planar crystal-melt interface and the perturbation results in zigzag facets. Such a facet formation process was observed when growt...<br/>[Phys. Rev. B 80, 174108] Published Thu Nov 12, 2009 M. Tokairin, K. Fujiwara, K. Kutsukake, N. Usami, and K. Nakajima 2009-11-12T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174108 Phys. Rev. B 80, 174108 text/html article Physical Review B 80 17 2009-11-12T00:00:00-05:00 174108 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184105 Author(s): Vladimir M. Kaganer and Karl K. Sabelfeld<br/>We calculate the x-ray diffraction peak profiles from distributions of misfit dislocations in the whole range of their positional correlations, from completely random to periodic. Both the spatial integration and the integration over the dislocation ensemble are performed by Monte Carlo techniques. ...<br/>[Phys. Rev. B 80, 184105] Published Wed Nov 11, 2009 Vladimir M. Kaganer and Karl K. Sabelfeld 2009-11-11T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184105 Phys. Rev. B 80, 184105 text/html article Physical Review B 80 18 2009-11-11T00:00:00-05:00 184105 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184104 Author(s): Zhengzheng Chen, Nicholas Kioussis, and Nasr Ghoniem<br/>Atomistic simulations of the interaction of a screw dislocation in α-Fe with different size bcc Cu precipitates suggest two plausible strengthening mechanisms. For precipitate diameters in the range 1.5 nm≤d≤3.3 nm , the dislocation core structure within the Cu precipitate undergoes a polar...<br/>[Phys. Rev. B 80, 184104] Published Wed Nov 11, 2009 Zhengzheng Chen, Nicholas Kioussis, and Nasr Ghoniem 2009-11-11T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184104 Phys. Rev. B 80, 184104 text/html article Physical Review B 80 18 2009-11-11T00:00:00-05:00 184104 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174107 Author(s): O. Andersson, O. Chobal, I. Rizak, and V. Rizak<br/>The heat capacity of Sn_{2} P_{2} S_{6} ferroelectric crystals has been measured under quasihydrostatic pressures up to 0.7 GPa. The analysis of the heat-capacity and literature data for the birefringence shows that the tricritical point of Sn_{2} P_{2} S_{6} is in the 0.20–0.25 GPa range. Moreove...<br/>[Phys. Rev. B 80, 174107] Published Wed Nov 11, 2009 O. Andersson, O. Chobal, I. Rizak, and V. Rizak 2009-11-11T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174107 Phys. Rev. B 80, 174107 text/html article Physical Review B 80 17 2009-11-11T00:00:00-05:00 174107 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.172103 Author(s): Bohdan Kundys, Christine Martin, and Charles Simon<br/>We report coupling between magnetic and electric orders for antiferromagnetic polycrystalline FeVO_{4} in which magnetism-induced polarization has been recently found in noncollinear antiferromagnetic state below the second antiferromagnetic phase transition at T_{N2} ≈15.7 K . In this low symme...<br/>[Phys. Rev. B 80, 172103] Published Wed Nov 11, 2009 Bohdan Kundys, Christine Martin, and Charles Simon 2009-11-11T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.172103 Phys. Rev. B 80, 172103 text/html article Physical Review B 80 17 2009-11-11T00:00:00-05:00 172103 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184103 Author(s): Ramiro Quijano, Romeo de Coss, and David J. Singh<br/>The electronic structure and energetics of the tetragonal distortion for the fluorite-type dihydrides TiH_{2} , ZrH_{2} , and HfH_{2} are studied by means of highly accurate first-principles total-energy calculations. For HfH_{2} , in addition to the calculations using the scalar relativistic (SR) a...<br/>[Phys. Rev. B 80, 184103] Published Tue Nov 10, 2009 Ramiro Quijano, Romeo de Coss, and David J. Singh 2009-11-10T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184103 Phys. Rev. B 80, 184103 text/html article Physical Review B 80 18 2009-11-10T00:00:00-05:00 184103 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184102 Author(s): Angelica Strutz, Akiji Yamamoto, and Walter Steurer<br/>The two-layer average structure of the high-temperature phase basic Co-rich decagonal Al_{72.5} Co_{18.5} Ni_{9} was determined based on single-crystal x-ray diffraction data. The five-dimensional (5D) structure model was refined in the noncentrosymmetric 5D space group P10 [over ¯] m2 (112 paramet...<br/>[Phys. Rev. B 80, 184102] Published Tue Nov 10, 2009 Angelica Strutz, Akiji Yamamoto, and Walter Steurer 2009-11-10T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184102 Phys. Rev. B 80, 184102 text/html article Physical Review B 80 18 2009-11-10T00:00:00-05:00 184102 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174106 Author(s): James M. LeBeau, Adrian J. D’Alfonso, Scott D. Findlay, Susanne Stemmer, and Leslie J. Allen<br/>Quantitative, atomic resolution bright-field scanning transmission electron microscopy experiments are reported. The image intensities are placed on an absolute scale relative to the incident beam intensity. Features in the experimental images, such as contrast reversals, intensities, and the image ...<br/>[Phys. Rev. B 80, 174106] Published Tue Nov 10, 2009 James M. LeBeau, Adrian J. D’Alfonso, Scott D. Findlay, Susanne Stemmer, and Leslie J. Allen 2009-11-10T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174106 Phys. Rev. B 80, 174106 text/html article Physical Review B 80 17 2009-11-10T00:00:00-05:00 174106 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174105 Author(s): Benjamin J. Morgan<br/>Stoichiometric B4 thin films have formally divergent surface energies, which arise from the intrinsic dipole of the unit cell. Previous density functional theory studies have predicted that below a critical thickness this results in relaxation to the nonpolar planar h-MgO structure. The calculations...<br/>[Phys. Rev. B 80, 174105] Published Tue Nov 10, 2009 Benjamin J. Morgan 2009-11-10T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174105 Phys. Rev. B 80, 174105 text/html article Physical Review B 80 17 2009-11-10T00:00:00-05:00 174105 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174104 Author(s): Akiyuki Takahashi and Nasr M. Ghoniem<br/>The dislocation core structure of self-interstitial atom (SIA) clusters in bcc iron and fcc copper is determined using the hybrid ab initio continuum method of Banerjee [Philos. Mag. 87, 4131 (2007)]. To reduce reliance on empirical potentials and to facilitate predictions of the effects of local ch...<br/>[Phys. Rev. B 80, 174104] Published Thu Nov 05, 2009 Akiyuki Takahashi and Nasr M. Ghoniem 2009-11-05T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174104 Phys. Rev. B 80, 174104 text/html article Physical Review B 80 17 2009-11-05T00:00:00-05:00 174104 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.184101 Author(s): Chao Jiang, Zhijun Lin, and Yusheng Zhao<br/>We perform first-principles density-functional calculations to identify the possible crystal structure of a superhard diamondlike BC_{5} phase, which was recently synthesized under high-pressure and high-temperature conditions. Interestingly, we find only a small total-energy difference between the ...<br/>[Phys. Rev. B 80, 184101] Published Wed Nov 04, 2009 Chao Jiang, Zhijun Lin, and Yusheng Zhao 2009-11-04T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.184101 Phys. Rev. B 80, 184101 text/html article Physical Review B 80 18 2009-11-04T00:00:00-05:00 184101 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174103 Author(s): Laura G. Remus, Miles P. Blencowe, and Yukihiro Tanaka<br/>We consider a quantum model of a nanomechanical flexing beam resonator interacting with a bath comprising a few damped tunneling two-level systems. In contrast with a resonator interacting bilinearly with an ohmic free oscillator bath (modeling clamping loss, for example), the mechanical resonator d...<br/>[Phys. Rev. B 80, 174103] Published Wed Nov 04, 2009 Laura G. Remus, Miles P. Blencowe, and Yukihiro Tanaka 2009-11-04T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174103 Phys. Rev. B 80, 174103 text/html article Physical Review B 80 17 2009-11-04T00:00:00-05:00 174103 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174102 Author(s): Jian Zhang, Cai-Zhuang Wang, and Kai-Ming Ho<br/>We developed a global structure optimization method, genetic algorithm, for a fast and efficient prediction of grain-boundary structures. Using this method we predicted the most stable structures and a number of low-energy metastable structures for Si[001] symmetric tilted grain boundaries with vari...<br/>[Phys. Rev. B 80, 174102] Published Wed Nov 04, 2009 Jian Zhang, Cai-Zhuang Wang, and Kai-Ming Ho 2009-11-04T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174102 Phys. Rev. B 80, 174102 text/html article Physical Review B 80 17 2009-11-04T00:00:00-05:00 174102 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.172102 Author(s): A. N. Vasiliev, T. N. Voloshok, A. V. Granato, D. M. Joncich, Yu. P. Mitrofanov, and V. A. Khonik<br/>Low-temperature (2 K≤T≤350 K) heat capacity and room-temperature shear modulus measurements (ν=1.4 MHz) have been performed on bulk Pd_{41.25} Cu_{41.25} P_{17.5} in the initial glassy, relaxed glassy, and crystallized states. It has been found that the height of the low-temperature Boson...<br/>[Phys. Rev. B 80, 172102] Published Wed Nov 04, 2009 A. N. Vasiliev, T. N. Voloshok, A. V. Granato, D. M. Joncich, Yu. P. Mitrofanov, and V. A. Khonik 2009-11-04T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.172102 Phys. Rev. B 80, 172102 text/html article Physical Review B 80 17 2009-11-04T00:00:00-05:00 172102 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects