Jean-Philippe Harvey

• Polytechnique Montréal

Molten ferrite systems are used in the smelting and refining processes in steelmaking, to reduce the loss of metals in slags and to accelerate reaction rates. Here, high-energy x-ray diffraction experiments have been performed on aerodynamically levitated molten spheres of 43BaO–57FeOX and 43SrO–57FeOX at 1873 K using laser beam heating. The compos...

Batteries are essential to transition to a fossil-free energy system, but only if coherently planned will their manufacturing generate minimal environmental impacts. Available inventories for battery-grade nickel suffer from many layers of aggregation, preventing life cycle analysts from easily pinpointing key contributors to its potential environm...

Fusible alloys, in particular gallium-based alloys liquid below room temperature (Ga-LMA), have applications in soft robotics, microelectronics, self-healing battery components, and 2D materials synthesis, making the study of their thermodynamic properties critical for the improvement and development of hybrid materials. To determine the enthalpies...

The A20X alloy, a metal matrix composite (MMC) designed for laser powder bed fusion (LPBF), requires precipitation hardening treatment to achieve optimal mechanical properties. This study investigates the effect of temperature and duration of heat treatment on the microstructure and mechanical properties of LPBF A20X. The effects of heat treatment...

Synthesis and characterization of (Al,Si) 3 (Zr,Ti)-D0 22 /D0 23 intermetallics: Understanding the stability of silicon substitution Please cite this article as: J.-R. Castillo-Sánchez, G. Salloum-Abou-Jaoude, A.E. Gheribi et al., Synthesis and characterization of (Al,Si) 3 (Zr,Ti)-D0 22 /D0 23 intermetallics: Understanding the stability of silicon...

We present in this work a new formalism for the rapid and accurate evaluation of the thermodynamic properties of compounds and solid solution end-members which are required in the high-throughput computational thermochemistry discovery of new materials. The method is based on the Debye approximation and is fully thermodynamically self-consistent. I...

This work investigates the mixed site occupancy of aluminium and silicon atoms in the β-AlFeSi phase. For this purpose, the six mixed Al/Si sites of the β-AlFeSi structure were considered independent and alternatively substituted by Al or Si, thus generating 64 ordered structures or end-members. The enthalpy of formation of each end-member was calc...

Aluminum alloys commonly contain Si as an impurity or alloying element. The energetic behavior of Si within multiple compounds and solutions is incorporated inside thermochemical packages, such as FactSage. This tool allows determining the Si partitioning within complex multiphasic systems. Recent experimental research suggests that Si can be found...

Classical molecular dynamics simulations of metallic systems have been extensively applied in recent years for the exploration of the energetic behavior of mesoscale structures and for the generation of thermodynamic...

The relationships between the microstructureMicrostructure and thermal behaviour of additively manufactured and cast aluminumAluminum A205, a recently developed Al–Cu–Mg–Ag–TiB2 alloy, were investigated. Microstructural characterizationMicrostructural characterization performed using scanning electron microscopy (SEMScanning electron microscopy (SE...

Because of its easy implementation and flexibility, the quasiharmonic approximation (QHA) method is widely used to describe the Gibbs energy of stoichiometric compounds. Attempts to modify or extend the QHA formalism have recently been proposed in order to overcome its several limitations. The aim of this work is to propose an alternative and origi...

The crystal chemistry of the Al13(Fe,TM)4 (TM = Co, Cr, Ni, Pt) solid solutions has been investigated by combining formation enthalpy measurements by differential scanning calorimetry (DSC), density functional theory (DFT) calculations and thermodynamic modelling. The formation enthalpies of seven alloys of the Al13(Fe,Co)4 solid solution were meas...

Multi-component and multiphasic materials are continually being developed for electronics, aircraft, automotive, and general applications. Integrated Computational Materials Engineering (ICME) is a multiple-length scale approach that greatly benefits from atomistic scale simulations to explore new alloys. Molecular Dynamics (MD) allows to perform l...

Metals and alloys are among the most technologically important materials for our industrialized societies. They are the most common structural materials used in cars, airplanes and buildings, and constitute the technological core of most electronic devices. They allow the transportation of energy over great distances and are exploited in critical p...

Pyrometallurgy is one of the most viable extractive metallurgy techniques for recycling high volumes of waste electrical and electronic equipment (WEEE). Pyrometallurgical processes often involve the simultaneous presence of multiple liquid solutions such as slag, matte, metallic melt, and molten salt in which valuable metals and impurities can be...

Electronic products contain a wide range of materials including pure metals and alloys, ceramics, and polymers. Disassembling each individual component of such products to recycle is impossible. For that reason, end‐of‐life electronic products like waste printed circuit boards (WPCB) are shredded and sent to pyrometallurgical processes to recover v...

Density functional theory (DFT) computations apply to physics, chemistry, material science, and engineering. In chemical engineering, DFT identifies material structure and properties, and mechanisms for phenomena such as chemical reaction and phase transformation that are otherwise impossible to measure experimentally. Even though its practical app...

This work explores the conditions for safe heat treatment of aluminum alloys containing lithium and magnesium in molten sodium nitrate (NaNO3) bath furnaces, and conditions where industrial accidents may occur. Using calorimetry coupled to classical thermodynamics, the strength of classical thermodynamics when analyzing thermal curves was demonstra...

As the field of ionic liquids matures to more industrially implemented applications, robust models of their physico-chemical properties become necessary for process optimization. Viscosity is a particularly difficult property to model since there is no generally accepted theory for the viscosity of liquids. This paper aims to review the viscosity m...

This work explores the conditions for safe heat treatment of aluminum alloys containing lithium and magnesium in molten sodium nitrate (NaNO3) bath furnaces, and conditions where industrial accidents may occur. Using calorimetry coupled to classical thermodynamics, the strength of classical thermodynamics when analyzing thermal curves was demonstra...

The discovery of new metallic materials is of prime importance for the development of new technologies in many fields such as electronics, aerial and ground transportation as well as construction. These materials require metals which are obtained from various pyrometallurgical processes. Moreover, these materials need to be synthesized under extrem...

Thermodynamic models of solid solutions used in computational thermochemistry have not been modernized in recent years. With the advent of fast and cheap computers, it is nowadays possible to add, at a minimal computational cost, physical ingredients such as coordination numbers, inter-atomic distances and classical interatomic potentials to the fu...

Mixing ionic liquids is a simple and economical method of exploiting their tunability and allows to use ionic liquids with high melting temperatures for low-temperature applications through the formation of eutectic mixtures. In this study, the phase diagrams of the [C4mpy][PF6]-[C4mpip][PF6]-[C4mpyrr][PF6] ternary system (where [C4mpyrr] = 1-butyl...

Heat-treatment of spodumene concentrate at 1323 K (1050 °C) for 30 min in a rotary kiln yielded a successful decrepitation. Particle size decreased from 2 cm to less than 425 µm for 80% of the initial mass. X-ray analysis of both fractions did not reveal the presence of α-spodumene or γ-spodumene. The coarse fraction was ground to less than 425 µm...

Thermal Energy Storage (TES) systems coupled to thermodynamic power cycles capable of generating electrical work are becoming strategic technologies of the future. The efficiency of TES fluids is a function of several thermodynamic and physical properties such as their heat capacity, latent enthalpy of melting and thermal conductivity. The stored t...

Ionic liquid mixtures with both different cations and anions (i.e. ternary reciprocal mixtures) are often formally treated as binary mixtures. Mixing laws for binary mixtures are inappropriate for ternary reciprocal mixtures as they do not account for both attractive and repulsive interactions between ions in those liquids. In this work, the viscos...

Differential scanning calorimetry (DSC) assesses energy flow in a sample at constant heating/cooling rate, isothermal, or temperature‐modulated program. It reports for constant heating rate the heat flow versus temperature from which we calculate heat‐capacity, cP, enthalpy of fusion, and the heat of reaction. More over, it identifies how microstuc...

In an attempt to identify new low-cost metallic materials with interesting thermo-physical properties from the Fe-Cr-Mn-Ni-V-Ti-Al- (Co-Mo) system, we present here an original tool for the design of first-generation High Entropy Alloys (HEAs). The composition of potential HEAs is calculated under a set of non-smooth and non-linear constraints and m...

This work describes the application of a direct search method to the optimization of problems of real industrial interest, namely three new material science applications designed with the FactSage software. The search method is BiMADS, the biobjective version of the mesh adaptive direct search (MADS) algorithm, designed for blackbox optimization. W...

Molecular dynamic simulations offer promise as an essential tool, complementary to experiments, for expanding the reach of computational thermodynamics in igneous petrology by evaluating excess thermodynamic properties of multicomponent silicate melts. However, we present evidence suggesting that current practices in simulation may not achieve the...

Perovskite and tazheranite (cubic zirconia) are among the most refractory oxides in nebular vapors [1] and important repositories for several refractory elements whose concentrations can potentially be used to constrain the environments of formation. There are numerous studies on the phase relations and thermodynamic properties of zirconias contain...

We propose a new approach to parameterizing the Gibbs energy of a multicomponent solution as a function of temperature, pressure and composition. It uses the quasichemical model in the second nearest neighbour approximation and considers both a polynomial representation (for low pressure) and an exponential decay representation (for moderate-to-hig...

We present in this paper a robust strategy to determine the equilibrium state, in the isobaric-isothermal (NPT) ensemble, of complex multicomponent systems in which solid solutions presenting order/disorder transitions are stable. The algorithm specifically designed to construct the first estimate of the phase assemblage describing the equilibrium...

Several numerical approaches have been proposed in the literature to simulate the behavior of modern blast furnaces: finite volume methods, data-mining models, heat and mass balance models, and classical thermodynamic simulations. Despite this, there is actually no efficient method for evaluating quickly optimal operating parameters of a blast furn...

In this work, an in silico procedure to generate a fully coherent set of thermodynamic properties obtained from classical molecular dynamics (MD) and Monte Carlo (MC) simulations is proposed. The procedure is applied to the Al-Zr system because of its importance in the development of high strength Al-Li alloys and of bulk metallic glasses. Cohesive...

In this work, the glass forming ability of Al-Zr alloys is quantified using Monte Carlo (MC) and molecular dynamic (MD) simulations as well as classical thermodynamic calculations. The total energy of each studied structure of the Al-Zr system is described using the modified embedded atom model in the second-nearest-neighbour formalism. The paramet...

In their recent publication, Wessels et al. [ Phys. Rev. B 83 094116 (2011)] present evidence of rapid ordering in a supercooled Cu46Zr54 liquid. A part of their supporting argument is based on an experimentally observed peak in the specific heat capacity of a Cu46Zr54 melt as a function of temperature. The experimental observations are supported b...

In a series of Monte Carlo simulations, Los and Pellenq [ Phys. Rev. B 81 064112 (2010)] determined the melting temperature of pure Ni using the thermodynamic integration method with a tight binding description of its internal energy. These authors found a melting temperature of pure Ni around 1996 ± 40 K, which is 268 K higher than the experimenta...

The design of multicomponent alloys used in different applications based on specific thermo-physical properties determined experimentally or predicted from theoretical calculations is of major importance in many engineering applications. A procedure based on Monte Carlo simulations (MCS) and the thermodynamic integration (TI) method to improve the...

The modeling of hydrogen solubility in multicomponent Al-(Li, Mg, Cu, and Si) liquid phase has been performed with a thermodynamic approach using the modified quasichemical model with the pair approximation (MQMPA). All hydrogen solubility data available in literature was assessed critically to obtain the binary parameters of the MQMPA model for th...

Density functional theory calculations are performed to theoretically interpret the structural stability of different ternary phases in the Al–Li–Si system. The stability of the already well-known AlLiSi compound is determined and found to be in excellent agreement with calorimetric measurements. The authors also study the stability of different ph...