Phonon spectra and temperature variation of thermodynamic properties of fcc metals via Finnis-Sinclair type many body potentials: Sutton-Chen and improved Sutton-Chen models

Volume(density)-independent pair-potentials cannot describe metallic cohesion adequately as the presence of the free electron gas renders the total energy strongly dependent on the electron density. The embedded atom method (EAM) addresses this issue by replacing part of the total energy with an explicitly density-dependent term called the embedding function. Finnis and Sinclair proposed a model where the embedding function is taken to be proportional to the square root of the electron density. Models of this type are known as Finnis-Sinclair many body potentials. In this work we study a particular parametrization of the Finnis-Sinclair type potential, called the "Sutton-Chen" model, and a later version, called the "Quantum Sutton-Chen" model, to study the phonon spectra and the temperature variation thermodynamic properties of fcc metals. Both models give poor results for thermal expansion, which can be traced to rapid softening of transverse phonon frequencies with increasing lattice parameter. We identify the power law decay of the electron density with distance assumed by the model as the main cause of this behaviour and show that an exponentially decaying form of charge density improves the results significantly. Results for Sutton-Chen and our improved version of Sutton-Chen models are compared for four fcc metals: Cu, Ag, Au and Pt. The calculated properties are the phonon spectra, thermal expansion coefficient, isobaric heat capacity, adiabatic and isothermal bulk moduli, atomic root-mean-square displacement and Gr\"{u}neisen parameter. For the sake of comparison we have also considered two other models where the distance-dependence of the charge density is an exponential multiplied by polynomials. None of these models exhibits the instability against thermal expansion (premature melting) as shown by the Sutton-Chen model. We also present results obtained via pure pair potential models, in order to identify advantages and disadvantages of methods used to obtain the parameters of these potentials.

Effects Analysis on the Mechanical Properties of Nanocrystalline Materials

Nanocrystalline materials are characterized by a typical grain size from 1 to 100nm. In order to study the nanocrystalline properties of nanocrystalline materials, we chose nanocrystalline coppers as the research object. The uniaxial tensile deformation of computer produced nanocrystalline coppers is simulated by using molecular dynamics with Finnis-Sinclair potential. The mean grain size of simulated nanocrystalline coppers is varied within the 5.38 to 1.79 nm range. The strength, Young's modulus and stress-strain are strongly depended on the grain size and nanocrystalline structure. The simulated nanocrystalline coppers show a reverse Hall-Petch effect.

The Influence of Grain Size and Temperature on the mechanical Deformation of Nanocrystalline Materials: Molecular Dynamics Simulation

Nanocrystalline (nc) materials are characterized by a typical grain size of 1-100nm. The uniaxial tensile deformation of computer-generated nc samples, with several average grain sizes ranging from 5.38 to 1.79nm, is simulated by using molecular dynamics with the Finnis-Sinclair potential. The influence of grain size and temperature on the mechanical deformation is studied in this paper. The simulated nc samples show a reverse Hall-Petch effect. Grain boundary sliding and motion, as well as grain rotation are mainly responsible for the plastic deformation. At low temperatures, partial dislocation activities play a minor role during the deformation. This role begins to occur at the strain of 5%, and is progressively remarkable with increasing average grain size. However, at elevated temperatures no dislocation activity is detected, and the diffusion of grain boundaries may come into play.

Molecular Dynamics Simulation of Microstructure of Nanocrystalline Copper

The microstructure of computer generated nanocrystalline coppers is simulated by using molecular dynamics with the Finnis-Sinclair potential, analysed by means of radial distribution functions, coordination number, atomic energy and local crystalline order. The influence of the grain size on the nanocrystalline structure is studied. The results reveal that as the grain size is reduced, the grain boundary shows no significant structural difference, but the grain interior becomes more disordered, and their structural difference diminishes gradually; however, the density and the atomic average energy of the grain boundary present different tendencies from those of the grain interior.

Molecular dynamics simulation of crack-tip processes in copper

The crack tip processes in copper under mode II loading have been simulated by a molecular dynamics method. The nucleation, emission, dislocation free zone (DFZ) and pile-up of the dislocations are analyzed by using a suitable atom lattice configuration and Finnis & Sinclair potential. The simulated results show that the dislocation emitted always exhibits a dissociated fashion. The stress intensity factor for dislocation nucleation, DFZ and dissociated width of partial dislocations are strongly dependent on the loading rate. The stress distributions are in agreement with the elasticity solution before the dislocation emission, but are not in agreement after the emission. The dislocation can move at subsonic wave speed (less than the shear wave speed) or at transonic speed (greater than the shear wave speed but less than the longitudinal wave speed), but at the longitudinal wave speed the atom lattice breaks down.

纳米晶体微观结构与力学性质的分子动力学模拟

纳米晶体材料是由尺度在1-100nm的微小颗粒组成的体系.该文应用分子动力学结合Finnis-Sinclair多体势函数模拟了纳米晶铜的微观结构和单向拉伸变形,以及纳米铜晶粒的结构与扩散性质,并采用了局部晶序分析、晶向分布函数等多种手段,对它们的结构进行了分析.研究了晶粒尺寸的变化对它们的影响.对纳米晶铜的微观结构的模拟表明：随着晶粒尺寸的减小,纳米晶体的晶界结构变化并不明显,而晶粒内部的晶格畸变加剧,导致其结构的无序度明显增加,并且晶粒内部结构和晶界结构的差别也越来越小;晶粒内部的原子的平均能量明显升高,但界面原子的平均能量变化很小.由于受晶格畸变和晶界比例增加的影响,纳米晶体的密度小于单晶的密度.对纳米晶粒的结构与扩散性质进行了分子动力学模拟的结果显示：随着晶粒尺寸的减小,晶粒表面层包含的原子比例迅速增加,表面层的原子平均能量上升,而晶粒内部的保持不变,但不仍然要高于相应单晶体的值,而表面层的厚度基本为一常数.纳米晶粒的扩散系数随着它的尺寸的增加而迅速减小,虽现指数衰减关系.这种减小主要是由于晶粒的表面层原子比例的减小和这些原子的能量降低有关.表面原子的扩散在晶粒的扩散中占主导的地位.

Single and multi-step phase transformation in CuZr nanowire under compressive/tensile loading

A novel stress induced martenistic phase transformation is reported in an initial B2-CuZr nanowire of cross-sectional dimensions in the range of 19.44 x 19.44-38.88 x 38.88 angstrom(2) and temperature in the range of 10-400 K under both tensile and compressive loading. Extensive Molecular Dynamic simulations are performed using an inter-atomic potential of type Finnis and Sinclair. The nanowire shows a phase transformation from an initial B2 phase to BCT (body-centered-tetragonal) phase with failure strain of similar to 40% in tension, whereas in compression, comparatively a small B2 -> BCT phase transformation is observed with failure strain of similar to 25%. Size and temperature dependent deformation mechanisms which control ultimately the B2 -> BCT phase transformation are found to be completely different for tensile and compressive loadings. Under tensile loading, small cross-sectional nanowire shows a single step phase transformation, i.e. B2 -> BCT via twinning along {100} plane, whereas nanowires with larger cross-sectional area show a two step phase transformation, i.e. B2 -> R phase -> BCT along with intermediate hardening. In the first step, nanowire shows phase transformation from B2 -> R phase via twinning along {100} plane, afterwards the nanowire deforms via twinning along {110} plane which cause further transformation from R phase -> BCT phase. Under compressive loading, the nanowire shows crushing along {100} plane after a single step phase transformation from B2 -> BCT. Proper tailoring of such size and temperature dependent phase transformation can be useful in designing nanowire for high strength applications with corrosion and fatigue resistance. (C) 2009 Elsevier Ltd. All rights reserved.

Mi colaboración con John Finnis

Advertí por primera vez la existencia de John Finnis cuando me envió una nota de felicitación en ocasión de la publicación de mi libro de 1970, Abortion: The Myths, the Realities, and the Arguments. Uno de los capítulos del libro fue el fruto de una extensa investigación en bibliotecas jurídicas, y me sentí tremendamente satisfecho al recibir la aprobación de un catedrático de Oxford y profesor de Derecho. John y yo trabajamos juntos por primera vez desde el 25 de abril al 1º de marzo de 1974, en un hotel de Roma, en cuatro capítulos sobre ética cristiana para el libro The Teaching of Christ: A Catholic Catechism for Adults, el cual fue editado por Ronald Lawler, Donald Wuerl y Thomas Comerford Lawler –un libro que fue traducido en trece idiomas y ha atravesado cinco ediciones, al igual que algunas versiones simplificadas para gente joven...

Sobre ciencia práctica y prudentia : aproximaciones desde las ideas de John Finnis

Resumen: En el presente trabajo, el autor ensaya una presentación de las contribuciones de John Finnis a los temas de la ciencia práctica y la prudentia. Respecto del primero, destaca el carácter analógico del concepto de ciencia y las particularidades de su aplicación al campo del saber práctico. Con referencia a la segunda, apunta su relevancia en el esquema clásico del pensamiento práctico, en especial en referencia a la determinación de los objetos de las virtudes y al papel de los absolutos morales en el razonamiento práctico-moral.

'It was as if she had said....': May Sinclair and reading narratives of cure

May Sinclair was one of the most widely read and successful English women novelists of the first half of the twentieth century. She had interests and themes in common with many of those now considered to have been at the heart of English modernism. In terms of formal experimentation too her concerns chime with the aesthetic innovations of, for example, pound, Eliot and Woolf. Her early interest in psychoanalysis and support for the suffrage campaign also mark her out as a modern. Despite some work from feminist literary critics and her partial categorisation as modernist, however, her work still lacks a critical framework within which it can be read. Indeed, some of the work done by feminist critics on her has paradoxically re-marginalised her. In this thesis I aim to provide one critical framework through which Sinclair's work can be read. My contention is that the occluding of one aspect of her work and thought- its movement toward intellectual, emotional and aesthetic wholeness - has marred previous critical readings of her. By paying attention to this through a focus on discourses of cure, this thesis reads Sinclair's work with an awareness of its language, cultural context and intertextual relations. Early twentieth-century medical discourse, psychoanalysis, mysticism, the chivalric and the psychical are all used to read the works. At the same time, my aim is to read Sinclair's work without eliding its difficulties. Rather, I aim to read her in a way that acknowledges the difficulties of and fraught moments in her writing as markers of its significance.