Computing energy barriers for rare events from hybrid quantum/classical simulations through the virtual work principle

Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic non-locality a total energy cannot be defined, meaning energy barriers cannot be calculated. We provide a general solution using the principle of virtual work in a modified nudged elastic band algorithm. Our method enables the first ab initio calculations of the kink formation energy for edge dislocations in molybdenum and lattice trapping barriers to brittle fracture in silicon

Hybrid quantum/classical study of hydrogen-decorated screw dislocations in tungsten : ultrafast pipe diffusion, core reconstruction, and effects on glide mechanism

The interaction of hydrogen (H) with dislocations in tungsten (W) must be understood in order to model the mechanical response of future plasma-facing materials for fusion applications. Here, hybrid quantum mechanics/molecular mechanics (QM/MM) simulations are employed to study the ⟨111⟩ screw dislocation glide in W in the presence of H, using the virtual work principle to obtain energy barriers for dislocation glide, H segregation, and pipe diffusion. We provide a convincing validation of the QM/MM approach against full DFT energy-based methods. This is possible because the compact core and relatively weak elastic fields of ⟨111⟩ screw dislocations allow them to be contained in periodic DFT supercells. We also show that H segregation stabilizes the split-core structure while leaving the Peierls barrier almost unchanged. Furthermore, we find an energy barrier of less than 0.05 eV for pipe diffusion of H along dislocation cores. Our quantum-accurate calculations provide important reference data for the construction of larger-scale material models

Imperfect identity

Questions of identity over time are often hard to answer. A long tradition has it that such questions are somehow soft: they have no unique, determinate answer, and disagreements about them are merely verbal. I argue that this claim is not the truism it is taken to be. Depending on how it is understood, it turns out either to be false or to presuppose a highly contentious metaphysical claim

Theory and Simulation of the diffusion of kinks on dislocations in bcc metals

Isolated kinks on thermally fluctuating (1/2) screw, edge and (1/2) edge dislocations in bcc iron are simulated under zero stress conditions using molecular dynamics (MD). Kinks are seen to perform stochastic motion in a potential landscape that depends on the dislocation character and geometry, and their motion provides fresh insight into the coupling of dislocations to a heat bath. The kink formation energy, migration barrier and friction parameter are deduced from the simulations. A discrete Frenkel-Kontorova-Langevin (FKL) model is able to reproduce the coarse grained data from MD at a fraction of the computational cost, without assuming an a priori temperature dependence beyond the fluctuation-dissipation theorem. Analytic results reveal that discreteness effects play an essential r\^ole in thermally activated dislocation glide, revealing the existence of a crucial intermediate length scale between molecular and dislocation dynamics. The model is used to investigate dislocation motion under the vanishingly small stress levels found in the evolution of dislocation microstructures in irradiated materials

Against the complex versus simple distinction

This paper examines three proposals on the difference between complex and simple views about personal identity: Parfit’s original introduction of the distinction, Gasser and Stefan’s definition and Noonan’s recent proposal. I argue that the first two classify the paradigm cases of simplicity as complex, while Noonan’s proposal makes simplicity and complexity turn on features whose relevance for the distinction is questionable. Given these difficulties, I examine why we should be interested in whether a position is complex or simple. I describe two purposes of having a distinction, and show that extant accounts of the complex vs. simple distinction fail to serve these. I argue that unless we find a satisfying account of the difference between complex and simple positions, we should not frame discourses on personal identity in these terms.Publisher PDFPeer reviewe

Are the Psychophysical Laws Fine-Tuned?

Neil Sinhababu (2017) has recently argued against the fine-tuning argument for God. They claim that the question of the universe’s fine-tuning ought not be ‘why is the universe so hospitable to life?’ but rather ‘why is the universe so hospitable to morally valuable minds?’ and that, moreover, the universe isn’t so hospitable. For it is metaphysically possible that psychophysical laws be substantially more permissive than they in fact are, allowing for the realisation of morally valuable consciousness by exceptionally simple physical states and systems, rather than the complex states of brains. I reply that Sinhababu’s argument rests upon unsupported claims and that we have reason to doubt that an omnibenevolent God would make the psychophysical laws more permissive than they in fact are

Aesthetic experience and spiritual well-being: locating the role of theological commitments

I discuss three accounts of the spiritual significance of aesthetic experience. Two of these perspectives I have taken from the recent literature in theological aesthetics, and the third I have constructed, building on Thomas Aquinas’s conception of the goods of the infused moral virtues. This broadly Thomistic approach occupies, I argue, a middle ground between the other two, on account of its distinctive understanding of the role of theological context in defining spiritually significant goods. These perspectives are not mutually exclusive, but they do present rather different conceptions of the ways in which aesthetic goods can contribute to spiritual well-being, and provide a focus for religious practice

New remarks on the Cosmological Argument

We present a formal analysis of the Cosmological Argument in its two main forms: that due to Aquinas, and the revised version of the Kalam Cosmological Argument more recently advocated by William Lane Craig. We formulate these two arguments in such a way that each conclusion follows in first-order logic from the corresponding assumptions. Our analysis shows that the conclusion which follows for Aquinas is considerably weaker than what his aims demand. With formalizations that are logically valid in hand, we reinterpret the natural language versions of the premises and conclusions in terms of concepts of causality consistent with (and used in) recent work in cosmology done by physicists. In brief: the Kalam argument commits the fallacy of equivocation in a way that seems beyond repair; two of the premises adopted by Aquinas seem dubious when the terms `cause' and `causality' are interpreted in the context of contemporary empirical science. Thus, while there are no problems with whether the conclusions follow logically from their assumptions, the Kalam argument is not viable, and the Aquinas argument does not imply a caused origination of the universe. The assumptions of the latter are at best less than obvious relative to recent work in the sciences. We conclude with mention of a new argument that makes some positive modifications to an alternative variation on Aquinas by Le Poidevin, which nonetheless seems rather weak.Comment: 12 pages, accepted for publication in International Journal for Philosophy of Religio

The Ontology of Intentional Agency in Light of Neurobiological Determinism: Philosophy Meets Folk Psychology

The moot point of the Western philosophical rhetoric about free will consists in examining whether the claim of authorship to intentional, deliberative actions fits into or is undermined by a one-way causal framework of determinism. Philosophers who think that reconciliation between the two is possible are known as metaphysical compatibilists. However, there are philosophers populating the other end of the spectrum, known as the metaphysical libertarians, who maintain that claim to intentional agency cannot be sustained unless it is assumed that indeterministic causal processes pervade the action-implementation apparatus employed by the agent. The metaphysical libertarians differ among themselves on the question of whether the indeterministic causal relation exists between the series of intentional states and processes, both conscious and unconscious, and the action, making claim for what has come to be known as the event-causal view, or between the agent and the action, arguing that a sort of agent causation is at work. In this paper, I have tried to propose that certain features of both event-causal and agent-causal libertarian views need to be combined in order to provide a more defendable compatibilist account accommodating deliberative actions with deterministic causation. The ‘‘agent-executed-eventcausal libertarianism’’, the account of agency I have tried to develop here, integrates certain plausible features of the two competing accounts of libertarianism turning them into a consistent whole. I hope to show in the process that the integration of these two variants of libertarianism does not challenge what some accounts of metaphysical compatibilism propose—that there exists a broader deterministic relation between the web of mental and extra-mental components constituting the agent’s dispositional system—the agent’s beliefs, desires, short-term and long-term goals based on them, the acquired social, cultural and religious beliefs, the general and immediate and situational environment in which the agent is placed, etc. on the one hand and the decisions she makes over her lifetime on the basis of these factors. While in the ‘‘Introduction’’ the philosophically assumed anomaly between deterministic causation and the intentional act of deciding has been briefly surveyed, the second section is devoted to the task of bridging the gap between compatibilism and libertarianism. The next section of the paper turns to an analysis of folk-psychological concepts and intuitions about the effects of neurochemical processes and prior mental events on the freedom of making choices. How philosophical insights can be beneficially informed by taking into consideration folk-psychological intuitions has also been discussed, thus setting up the background for such analysis. It has been suggested in the end that support for the proposed theory of intentional agency can be found in the folk-psychological intuitions, when they are taken in the right perspective