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 2009-11-05T23:45:16-05:00 assocpub@aps.org rss@aps.org hourly 4 2009-11-05T23:45:16-05:00 rss@aps.org 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 http://link.aps.org/doi/10.1103/PhysRevB.80.172101 Author(s): Se-Hun Kim, Kyu Won Lee, Kwang-Sei Lee, and Cheol Eui Lee<br/>An anomalous abrupt drop in the electrical conductivity has been observed at the ferroelastic phase transition of a proton-irradiated system of hydrogen-bonded TlH_{2} PO_{4} . As a result of the high-resolution ^{31} P NMR chemical-shift measurements, distinct changes in the atomic displacements du...<br/>[Phys. Rev. B 80, 172101] Published Tue Nov 03, 2009 Se-Hun Kim, Kyu Won Lee, Kwang-Sei Lee, and Cheol Eui Lee 2009-11-03T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.172101 Phys. Rev. B 80, 172101 text/html article Physical Review B 80 17 2009-11-03T00:00:00-05:00 172101 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.174101 Author(s): C. R. Stanek, C. Jiang, B. P. Uberuaga, K. E. Sickafus, A. R. Cleave, and R. W. Grimes<br/>A combination of atomistic simulation techniques has been employed to predict ordered structures for a series of A_{4} B_{3} O_{12} δ -phase compounds, where A is a 3+ cation ranging in size from Sc^{3+} to Ho^{3+} and B is a 4+ cation ranging from Ti^{4+} to Zr^{4+} . Experimentally, a fully order...<br/>[Phys. Rev. B 80, 174101] Published Mon Nov 02, 2009 C. R. Stanek, C. Jiang, B. P. Uberuaga, K. E. Sickafus, A. R. Cleave, and R. W. Grimes 2009-11-02T00:00:00-05:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.174101 Phys. Rev. B 80, 174101 text/html article Physical Review B 80 17 2009-11-02T00:00:00-05:00 174101 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.144113 Author(s): F.-T. Huang, G. J. Shu, M.-W. Chu, Y. K. Kuo, W. L. Lee, H. S. Sheu, and F. C. Chou<br/>Hexagonal superlattice formed by sodium multivacancy-cluster ordering in Na_{0.77} CoO_{2} has been proposed based on synchrotron x-ray Laue-diffraction study on electrochemically fine-tuned single crystals. The title compound sits closely to the proposed lower end of the miscibility gap of x∼0.77...<br/>[Phys. Rev. B 80, 144113] Published Fri Oct 30, 2009 F.-T. Huang, G. J. Shu, M.-W. Chu, Y. K. Kuo, W. L. Lee, H. S. Sheu, and F. C. Chou 2009-10-30T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.144113 Phys. Rev. B 80, 144113 text/html article Physical Review B 80 14 2009-10-30T00:00:00-04:00 144113 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.144112 Author(s): Andrew J. Morris, Chris J. Pickard, and R. J. Needs<br/>Point-defect complexes in crystalline silicon composed of hydrogen, nitrogen, and oxygen atoms are studied within density-functional theory. Ab initio random structure searching is used to find low-energy defect structures. We find new lowest-energy structures for several defects: the triple-oxygen ...<br/>[Phys. Rev. B 80, 144112] Published Wed Oct 28, 2009 Andrew J. Morris, Chris J. Pickard, and R. J. Needs 2009-10-28T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.144112 Phys. Rev. B 80, 144112 text/html article Physical Review B 80 14 2009-10-28T00:00:00-04:00 144112 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.140102 Author(s): S. Lisenkov and I. Ponomareva<br/>Electrocaloric effect (ECE) in (Ba_{0.5} Sr_{0.5} )TiO_{3} ferroelectric alloys is calculated from first principles using a computational scheme that combines canonical and microcanonical Monte Carlo simulations. Our results are in very good agreement with the available experimental data and reveal ...<br/><img src="http://prola.aps.org/graphics/rapid30x30.gif" width="30" height="30" alt="Rapid Communication"/><br/>[Phys. Rev. B 80, 140102] Published Wed Oct 28, 2009 S. Lisenkov and I. Ponomareva 2009-10-28T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.140102 Phys. Rev. B 80, 140102 text/html article Physical Review B 80 14 2009-10-28T00:00:00-04:00 140102 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.144111 Author(s): Mikhail I. Mendelev and Yuri Mishin<br/>A semiempirical interatomic potential for Fe was used to calculate the diffusivity in bcc Fe assuming the vacancy and interstitial mechanisms of self-diffusion. Point-defect concentrations and diffusivities were obtained directly from molecular dynamics (MD) simulations. It was found that self-diffu...<br/>[Phys. Rev. B 80, 144111] Published Mon Oct 26, 2009 Mikhail I. Mendelev and Yuri Mishin 2009-10-26T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.144111 Phys. Rev. B 80, 144111 text/html article Physical Review B 80 14 2009-10-26T00:00:00-04:00 144111 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134123 Author(s): Shinya Hosokawa, Naohisa Happo, and Kouichi Hayashi<br/>In order to bridge experimental results for the atomic structure in mixed crystals between x-ray diffraction showing a Vegard’s law and x-ray absorption fine structure spectroscopy indicating preservations of each Pauling’s bond length, an x-ray fluorescence holography (XFH) experiment was carri...<br/>[Phys. Rev. B 80, 134123] Published Mon Oct 26, 2009 Shinya Hosokawa, Naohisa Happo, and Kouichi Hayashi 2009-10-26T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134123 Phys. Rev. B 80, 134123 text/html article Physical Review B 80 13 2009-10-26T00:00:00-04:00 134123 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.144110 Author(s): S. Radescu, A. Mujica, and R. J. Needs<br/>The mercury chalcogenides HgSe and HgTe show peculiar behavior under moderate compression such as the unusual observation of a “hidden” transition from their ambient-pressure zincblende phase to an orthorhombic metastable phase with space group C222_{1} . We present here the results of an ab ini...<br/>[Phys. Rev. B 80, 144110] Published Fri Oct 23, 2009 S. Radescu, A. Mujica, and R. J. Needs 2009-10-23T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.144110 Phys. Rev. B 80, 144110 text/html article Physical Review B 80 14 2009-10-23T00:00:00-04:00 144110 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134122 Author(s): Marcel H. F. Sluiter and Alain Pasturel<br/>The site occupation in the Cr-Ru and Cr-Os σ phases is computed as a function of temperature. Generally, in σ phases the larger atoms occupy the sites with larger coordinations numbers, as can be explained on the basis of atomic-size and electronic structure. However, for Cr_{2} Ru and Cr_{2} Os t...<br/>[Phys. Rev. B 80, 134122] Published Fri Oct 23, 2009 Marcel H. F. Sluiter and Alain Pasturel 2009-10-23T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134122 Phys. Rev. B 80, 134122 text/html article Physical Review B 80 13 2009-10-23T00:00:00-04:00 134122 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134121 Author(s): C. W. Yuan, D. O. Yi, I. D. Sharp, S. J. Shin, C. Y. Liao, J. Guzman, J. W. Ager, III, E. E. Haller, and D. C. Chrzan<br/>A model to describe the growth of nanoclusters in silica via ion-beam synthesis is introduced. Kinetic Monte Carlo simulations indicate that nucleation, growth, coarsening, and fragmentation occur throughout implantation, leading to a steady-state size-distribution shape that agrees with experimenta...<br/>[Phys. Rev. B 80, 134121] Published Thu Oct 22, 2009 C. W. Yuan, D. O. Yi, I. D. Sharp, S. J. Shin, C. Y. Liao, J. Guzman, J. W. Ager, III, E. E. Haller, and D. C. Chrzan 2009-10-22T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134121 Phys. Rev. B 80, 134121 text/html article Physical Review B 80 13 2009-10-22T00:00:00-04:00 134121 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134120 Author(s): Takamitsu Yamanaka, Tetsuro Mine, Sachiko Asogawa, and Yuki Nakamoto<br/>Jahn-Teller transition of ulvöspinel Fe_{2} TiO_{4} has been investigated by single-crystal x-ray diffraction study under high pressures up to 15 GPa at ambient temperature using synchrotron radiation and under the low-temperature condition down to −170 °C at ambient pressure. The transition f...<br/>[Phys. Rev. B 80, 134120] Published Thu Oct 22, 2009 Takamitsu Yamanaka, Tetsuro Mine, Sachiko Asogawa, and Yuki Nakamoto 2009-10-22T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134120 Phys. Rev. B 80, 134120 text/html article Physical Review B 80 13 2009-10-22T00:00:00-04:00 134120 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.132105 Author(s): Hyun Myung Jang, Min-Ae Oak, Jung-Hoon Lee, Young Kyu Jeong, and James F. Scott<br/>It is well known that the A_{1} (TO) phonon with its eigenvector parallel to the unique c axis of the 4mm symmetry is primarily responsible for the manifestation of displacive ferroelectricity in ABO_{3} -type perovskites. We have theoretically examined the softening behavior of this A_{1} (TO) phon...<br/>[Phys. Rev. B 80, 132105] Published Thu Oct 22, 2009 Hyun Myung Jang, Min-Ae Oak, Jung-Hoon Lee, Young Kyu Jeong, and James F. Scott 2009-10-22T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.132105 Phys. Rev. B 80, 132105 text/html article Physical Review B 80 13 2009-10-22T00:00:00-04:00 132105 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.140101 Author(s): C. W. Huang, Lang Chen, J. Wang, Q. He, S. Y. Yang, Y. H. Chu, and R. Ramesh<br/>The experimental domain size scaling law in epitaxial BiFeO_{3} films shows a different behavior from predictions of the conventional elastic domains: the (101)-type 71° domains are much wider than that of (100)-type 109° despite the larger domain-wall energy in (100) boundary. A phenomenological ...<br/><img src="http://prola.aps.org/graphics/rapid30x30.gif" width="30" height="30" alt="Rapid Communication"/><br/>[Phys. Rev. B 80, 140101] Published Wed Oct 21, 2009 C. W. Huang, Lang Chen, J. Wang, Q. He, S. Y. Yang, Y. H. Chu, and R. Ramesh 2009-10-21T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.140101 Phys. Rev. B 80, 140101 text/html article Physical Review B 80 14 2009-10-21T00:00:00-04:00 140101 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134119 Author(s): Xuhui Luo, Wei Zhou, Sergey V. Ushakov, Alexandra Navrotsky, and Alexander A. Demkov<br/>We use a combination of density functional theory and calorimetric measurements to investigate the monoclinic to tetragonal transition in hafnia and zirconia. We measure the transition enthalpies to be 8.4±0.7 kJ/mol in hafnia and, as previously reported, 5.272±0.544 kJ/mol in zirconia. Calcul...<br/>[Phys. Rev. B 80, 134119] Published Wed Oct 21, 2009 Xuhui Luo, Wei Zhou, Sergey V. Ushakov, Alexandra Navrotsky, and Alexander A. Demkov 2009-10-21T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134119 Phys. Rev. B 80, 134119 text/html article Physical Review B 80 13 2009-10-21T00:00:00-04:00 134119 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134118 Author(s): C. Hin, B. D. Wirth, and J. B. Neaton<br/>Kinetic Monte Carlo simulations, based on parameters obtained with density-functional theory in the local-density approximation and experimental data, are used to study bulk precipitation of Y_{2} O_{3} in α iron. The simulation involves realistic diffusion mechanisms, with a rapid diffusion of O a...<br/>[Phys. Rev. B 80, 134118] Published Wed Oct 21, 2009 C. Hin, B. D. Wirth, and J. B. Neaton 2009-10-21T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134118 Phys. Rev. B 80, 134118 text/html article Physical Review B 80 13 2009-10-21T00:00:00-04:00 134118 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134117 Author(s): Massimo Moraldi<br/>Calculations of the rotational energies of different structures of solid hydrogen in the broken symmetry phase at T=0 K are performed. A method is used that has been applied recently to estimate the pressure transition. It determines the quantum-mechanical ground-state energy of a system of infini...<br/>[Phys. Rev. B 80, 134117] Published Wed Oct 21, 2009 Massimo Moraldi 2009-10-21T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134117 Phys. Rev. B 80, 134117 text/html article Physical Review B 80 13 2009-10-21T00:00:00-04:00 134117 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134116 Author(s): David Sichuga, I. Ponomareva, and L. Bellaiche<br/>An ab-initio-based approach, that includes strain, ferroelectricity, and tilting of the oxygen octahedra as degrees of freedom, is developed to investigate temperature-versus-misfit-strain and temperature-versus-composition phase diagrams of Pb(Zr,Ti)O_{3} ultrathin films near their morphotropic pha...<br/>[Phys. Rev. B 80, 134116] Published Tue Oct 20, 2009 David Sichuga, I. Ponomareva, and L. Bellaiche 2009-10-20T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134116 Phys. Rev. B 80, 134116 text/html article Physical Review B 80 13 2009-10-20T00:00:00-04:00 134116 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.132104 Author(s): P. H. Mott and C. M. Roland<br/>A long-standing question is why Poisson’s ratio ν nearly always exceeds 0.2 for isotropic materials, whereas classical elasticity predicts ν to be between −1 to 1/2 . We show that the roots of quadratic relations from classical elasticity divide ν into three possible ranges: −1<ν≤0 , 0≤ν≤ 1/5 , and 1/5 ≤ν< 1/2 . Since elastic properties are unique there can be only one valid set of roots, which must be 1/5 ≤ν< 1/2 for consistency with the behavior of real materials. Materials with Poisson’s ratio outside of this range are rare, and tend to be either very hard (e.g., diamond, beryllium etc.) or porous (e.g., auxetic foams); such substances have more complex behavior than can be described by classical elasticity. Thus, classical elasticity is inapplicable whenever ν< 1/5 , and the use of the equations from classical elasticity for such materials is inappropriate.<br/>[Phys. Rev. B 80, 132104] Published Tue Oct 20, 2009 P. H. Mott and C. M. Roland 2009-10-20T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.132104 Phys. Rev. B 80, 132104 text/html article Physical Review B 80 13 2009-10-20T00:00:00-04:00 132104 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.144109 Author(s): M. Backman, F. Djurabekova, O. H. Pakarinen, K. Nordlund, L. L. Araujo, and M. C. Ridgway<br/>Finite-size effects become significant in nanoscale materials. When a nanocrystal is surrounded by a host matrix of a different nature, the perfection of the crystal structure is distorted by the interface formed between the nanocrystal and the matrix. The larger the surface-to-volume ratio of the n...<br/>[Phys. Rev. B 80, 144109] Published Mon Oct 19, 2009 M. Backman, F. Djurabekova, O. H. Pakarinen, K. Nordlund, L. L. Araujo, and M. C. Ridgway 2009-10-19T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.144109 Phys. Rev. B 80, 144109 text/html article Physical Review B 80 14 2009-10-19T00:00:00-04:00 144109 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134115 Author(s): Y. Q. Cheng, Z. Han, Y. Li, and E. Ma<br/>We present an analysis of the shear-banding dynamics in a bulk metallic glass (BMG), including the temperature rise in the band, the sliding speed of the band, and the time elapsed as well as the step size of the shear offset growth in a stop-and-go cycle. This model analysis quantitatively demonstr...<br/>[Phys. Rev. B 80, 134115] Published Mon Oct 19, 2009 Y. Q. Cheng, Z. Han, Y. Li, and E. Ma 2009-10-19T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134115 Phys. Rev. B 80, 134115 text/html article Physical Review B 80 13 2009-10-19T00:00:00-04:00 134115 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.132103 Author(s): F. Decremps, D. Antonangeli, B. Amadon, and G. Schmerber<br/>We report here highly accurate ultrasonic measurements on ultrapure polycrystalline cerium up to 1 GPa. By simultaneously fitting the complete measured data set, bulk and shear moduli have been deduced without any independent input. We observe a maximum in the pressure evolution of the bulk modulus ...<br/>[Phys. Rev. B 80, 132103] Published Mon Oct 19, 2009 F. Decremps, D. Antonangeli, B. Amadon, and G. Schmerber 2009-10-19T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.132103 Phys. Rev. B 80, 132103 text/html article Physical Review B 80 13 2009-10-19T00:00:00-04:00 132103 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134114 Author(s): E. K. H. Salje, H. Zhang, H. Idrissi, D. Schryvers, M. A. Carpenter, X. Moya, and A. Planes<br/>A single crystal of Cu_{74.08} Al_{23.13} Be_{2.79} undergoes a martensitic phase transition at 246 and 232 K under heating and cooling, respectively. The phase fronts between the austenite and martensite regions of the sample are weakly mobile with a power-law resonance under external stress fields...<br/>[Phys. Rev. B 80, 134114] Published Fri Oct 16, 2009 E. K. H. Salje, H. Zhang, H. Idrissi, D. Schryvers, M. A. Carpenter, X. Moya, and A. Planes 2009-10-16T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134114 Phys. Rev. B 80, 134114 text/html article Physical Review B 80 13 2009-10-16T00:00:00-04:00 134114 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134113 Author(s): Hui Tang and Sohrab Ismail-Beigi<br/>Based on first-principles methods, we present a self-doping picture in atomically thin boron sheets: this shows that for two-dimensional boron nanostructures, adding or removing boron atoms is essentially equivalent to simply adding or removing electrons from a fixed electronic structure. This pictu...<br/>[Phys. Rev. B 80, 134113] Published Thu Oct 15, 2009 Hui Tang and Sohrab Ismail-Beigi 2009-10-15T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134113 Phys. Rev. B 80, 134113 text/html article Physical Review B 80 13 2009-10-15T00:00:00-04:00 134113 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134112 Author(s): O. Adjaoud, G. Steinle-Neumann, B. P. Burton, and A. van de Walle<br/>We report first-principles phase diagram calculations for the binary systems HfC–TiC, TiC–ZrC, and HfC–ZrC. Formation energies for superstructures of various bulk compositions were computed with a plane-wave pseudopotential method. They in turn were used as a basis for fitting cluster expansio...<br/>[Phys. Rev. B 80, 134112] Published Thu Oct 15, 2009 O. Adjaoud, G. Steinle-Neumann, B. P. Burton, and A. van de Walle 2009-10-15T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134112 Phys. Rev. B 80, 134112 text/html article Physical Review B 80 13 2009-10-15T00:00:00-04:00 134112 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects http://link.aps.org/doi/10.1103/PhysRevB.80.134111 Author(s): H. Iddir, P. Zapol, and A. I. Kolesnikov<br/>First-principles calculations of BeH_{2} and Li_{2} BeH_{4} were performed and compared to inelastic neutron scattering. The crystal structure ( P2_{1} /c space group) of Li_{2} BeH_{4} contains BeH_{4} tetrahedral units similar to those in α-BeH_{2} ( Ibam space group) but separated from each othe...<br/>[Phys. Rev. B 80, 134111] Published Wed Oct 14, 2009 H. Iddir, P. Zapol, and A. I. Kolesnikov 2009-10-14T00:00:00-04:00 Personal use only, all commercial or other reuse prohibited 10.1103/PhysRevB.80.134111 Phys. Rev. B 80, 134111 text/html article Physical Review B 80 13 2009-10-14T00:00:00-04:00 134111 Structure, structural phase transitions, mechanical properties, defects Structure, structural phase transitions, mechanical properties, defects