相关论文: Development of the modified quasichemical model in…
The Modified Quasichemcial Model in the Distinguishable-Pair Approximation (MQMDPA) for manifold short-range orders in liquids has been successfully extended to multicomponent solutions. The extension is conducted by means of the…
The Modified Quasichemical Model in the Pair Approximation (MQMPA) can effectively capture the thermodynamic features of a binary solution with Short-Range Ordering (SRO). If the model is used to treat a ternary solution, a geometric…
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in describing short-range ordering in complex liquids such as…
Recent research in multi-principal element alloys (MPEAs) has increasingly focused on the exploration and exploitation of short-range order (SRO) to enhance material performance. However, the understanding of SRO formation and the precise…
The self-consistent quasiparticle RPA (SCQRPA) is constructed to study the effects of fluctuations on pairing properties in nuclei at finite temperature and z-projection M of angular momentum. Particle-number projection (PNP) is taken into…
An idealized high entropy oxide is characterized by perfect chemical disorder and perfect positional order. In this work, we investigate the extent to which short-range order (SRO) and local structural distortions impede that idealized…
Chemical short-range order (SRO) provides new opportunities for tuning alloy properties, but conventional computational thermodynamics frameworks such as CALPHAD, based on Bragg-Williams mean-field approximations, cannot properly describe…
Self-Consistent Quasi-Particle RPA (SCQRPA) is for the first time applied to a more level pairing case. Various filling situations and values for the coupling constant are considered. Very encouraging results in comparison with the exact…
Chemical short-range order (SRO) affects the distribution of elements throughout the solid-solution phase of metallic alloys, thereby modifying the background against which microstructural evolution occurs. Investigating such…
The development of machine learning sheds new light on the traditionally complicated problem of thermodynamics in multicomponent alloys. Successful application of such a method, however, strongly depends on the quality of the data and…
Metallic alloys often form phases - known as solid solutions - in which chemical elements are spread out on the same crystal lattice in an almost random manner. The tendency of certain chemical motifs to be more common than others is known…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
The random phase approximation (RPA) has received a considerable interest in the field of modeling systems where noncovalent interactions are important. Its advantages over widely used density functional theory (DFT) approximations are the…
Short-range order (SRO) in disordered alloys is typically interpreted as competition between chemical effect of negative (or positive) energy gain by mixing constituent elements and geometric effects comes from difference in effective…
In multicomponent lattice problems, e.g., in alloys, and at crystalline surfaces and interfaces, atomic arrangements exhibit spatial correlations that dictate the kinetic and thermodynamic phase behavior. These correlations emerge from…
A systematic comparison is conducted for pairing properties of finite systems at nonzero temperature as predicted by the exact solutions of the pairing problem embedded in three principal statistical ensembles, as well as the unprojected…
Exact results of pair transfer probabilities for the Richardson model with equidistant or random level spacing are presented. The results are then compared either to particle-particle random phase approximation (ppRPA) in the normal phase…
Matched molecular pairs (MMPs) capture the local chemical edits that medicinal chemists routinely use to design analogs, but existing ML approaches either operate at the whole-molecule level with limited edit controllability or learn…
Ever-increasing interests to more accurate thermodynamic predictions of phase diagrams motivate more reliable thermodynamic models to be developed. The Modified Quasichemical Model within the two-sublattice Quadruplet Approximation (MQMQA)…
Three different special quasirandom structures (SQS) of the substitutional hcp $A_{1-x}B_x$ binary random solutions ($x=0.25$, 0.5, and 0.75) are presented. These structures are able to mimic the most important pair and multi-site…