Temperature dependence in interatomic potentials and an improved potential for Ti

The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic potentials which are used in molecular dynamics, as a model for the forces on a system. These forces should be the derivative of the free energy of the electronic system, which includes contributions from the entropy of the electronic states. This free energy is weakly temperature dependent, and although this can be safely neglected in many cases there are some systems where the electronic entropy plays a significant role. Here a method is proposed to incorporate electronic entropy in the Sommerfeld approximation into empirical potentials. The method is applied as a correction to an existing potential for titanium. Thermal properties of the new model are calculated, and a simple method for fixing the melting point and solid-solid phase transition temperature for existing models fitted to zero temperature data is presented.Comment: CCP 201

Sodium-dependent phosphate transporters in osteoclast differentiation and function.

Osteoclasts are multinucleated bone degrading cells. Phosphate is an important constituent of mineralized bone and released in significant quantities during bone resorption. Molecular contributors to phosphate transport during the resorptive activity of osteoclasts have been controversially discussed. This study aimed at deciphering the role of sodium-dependent phosphate transporters during osteoclast differentiation and bone resorption. Our studies reveal RANKL-induced differential expression of sodium-dependent phosphate transport protein IIa (NaPi-IIa) transcript and protein during osteoclast development, but no expression of the closely related NaPi-IIb and NaPi-IIc SLC34 family isoforms. In vitro studies employing NaPi-IIa-deficient osteoclast precursors and mature osteoclasts reveal that NaPi-IIa is dispensable for bone resorption and osteoclast differentiation. These results are supported by the analysis of structural bone parameters by high-resolution microcomputed tomography that yielded no differences between adult NaPi-IIa WT and KO mice. By contrast, both type III sodium-dependent phosphate transporters Pit-1 and Pit-2 were abundantly expressed throughout osteoclast differentiation, indicating that they are the relevant sodium-dependent phosphate transporters in osteoclasts and osteoclast precursors. We conclude that phosphate transporters of the SLC34 family have no role in osteoclast differentiation and function and propose that Pit-dependent phosphate transport could be pivotal for bone resorption and should be addressed in further studies

Epitaxial growth and structural characterization of Pb(Fe1/2Nb1/2)O3 thin films

We have grown lead iron niobate thin films with composition Pb(Fe1/2Nb1/2)O3 (PFN) on (0 0 1) SrTiO3 substrates by pulsed laser deposition. The influence of the deposition conditions on the phase purity was studied. Due to similar thermodynamic stability spaces, a pyrochlore phase often coexists with the PFN perovskite phase. By optimizing the kinetic parameters, we succeeded in identifying a deposition window which resulted in epitaxial perovskite-phase PFN thin films with no identifiable trace of impurity phases appearing in the X-ray diffractograms. PFN films having thicknesses between 20 and 200 nm were smooth and epitaxially oriented with the substrate and as demonstrated by RHEED streaks which were aligned with the substrate axes. X-ray diffraction showed that the films were completely c-axis oriented and of excellent crystalline quality with low mosaicity (X-ray rocking curve FWHM<0.09). The surface roughness of thin films was also investigated by atomic force microscopy. The root-mean-square roughness varies between 0.9 nm for 50-nm-thick films to 16 nm for 100-nm-thick films. We also observe a correlation between grain size, surface roughness and film thickness.Comment: 13 Pages, 6 figures. To be published in J. Mag. Mag Mater. proceedings of EMRS200

Quasiparticle properties in a density functional framework

We propose a framework to construct the ground-state energy and density matrix of an N-electron system by solving selfconsistently a set of single-particle equations. The method can be viewed as a non-trivial extension of the Kohn-Sham scheme (which is embedded as a special case). It is based on separating the Green's function into a quasi-particle part and a background part, and expressing only the background part as a functional of the density matrix. The calculated single-particle energies and wave functions have a clear physical interpretation as quasiparticle energies and orbitals.Comment: 12 pages, 1 figure, to be published in Phys. Rev.

KAJIAN UJI LABORATORIUM NILAI MODULUS ELASTISITAS BATA MERAH DALAM SUMBANGAN KEKAKUAN PADA STRUKTUR SEDERHANA

Dari segi struktur, rumah sederhana terdiri dari kolom praktis, balok, dan dinding bata. Namun fungsi dinding bata sebagai komponen non-struktural, mengakibatkan pengaruh kekuatan dan kekakuan dinding bata sering tidak diperhitungkan dalam perencanaan suatu bangunan. Pada kenyataannya dinding bata tersusun oleh material batu bata dan mortar yang memiliki nilai kekuatan dan kekakuan tertentu meskipun kualitas batu bata bervariasi tergantung kualitas bahan yang tersedia di suatu daerah, dan ketrampilan pengerjaannya. Hal ini dapat dilihat pada kenyataan dalam berbagai kasus gedung dengan pengaruh gempa, ternyata dinding bata ikut memikul beban lateral. Keretakan yang terjadi pada dinding bata menunjukkan terjadi transfer beban dari portal ke dinding bata.Penelitian ini bertujuan untuk mendapatkan besar nilai modulus elastisitas bata merah dari beberapa produsen dan pengaruhnya terhadap kekakuan struktur yang dimodelkan dalam perhitungan menggunakan program SAP 2000.Dari hasil penelitian didapat nilai modulus elastisitas untuk Liwas 7906,174 MPa, Taas 1 6037,412 MPa, dan untuk Taas 2 nilainya 5325,806 MPa. Dan kemudian diaplikasikan pada program SAP 2000 untuk melihat besar perpindahan antara struktur dengan dinding dan tanpa dinding.Kata kunci : bata merah, Modulus Elastisitas, perpindahan, SAP 200

Sentiment analysis tools should take account of the number of exclamation marks!!!

There are various factors that affect the sentiment level expressed in textual comments. Capitalization of letters tends to mark something for attention and repeating of letters tends to strengthen the emotion. Emoticons are used to help visualize facial expressions which can affect understanding of text. In this paper, we show the effect of the number of exclamation marks used, via testing with twelve online sentiment tools. We present opinions gathered from 500 respondents towards “like” and “dislike” values, with a varying number of exclamation marks. Results show that only 20% of the online sentiment tools tested considered the number of exclamation marks in their returned scores. However, results from our human raters show that the more exclamation marks used for positive comments, the more they have higher “like” values than the same comments with fewer exclamations marks. Similarly, adding more exclamation marks for negative comments, results in a higher “dislike”