Thermodynamic perturbation theory in studies of metal melts

Dubinin, Nikolay; Vatolin, N. A.; Филиппов, В. В.

doi:10.1070/rcr4410

Cited by 31 publications

(22 citation statements)

References 18 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The van der Waals picture has served liquid-state theory well for many years, in particular as the basis for highly successful perturbation theories [1,7,40], [62][63][64][65]. In regard to simple liquids' quasiuniversality there is also much to be learned from the van der Waals picture and the HS paradigm.…”

Section: Discussionmentioning

confidence: 99%

“…Extensive research since then has demonstrated that, based on the HS system as the zeroth-order approximation, it is possible to construct highly successful perturbation theories for, e.g. a liquid's thermodynamics and pair distribution function (the probability to find two particles a certain distance apart relative to that for a system of random particles at the same density) [1,7,40,[61][62][63][64][65]. Figure 3 shows coexisting liquid and solid phases of the LJ system (equation (2)).…”

Section: The Van Der Waals Picture Of Liquidsmentioning

confidence: 99%

See 1 more Smart Citation

Simple liquids’ quasiuniversality and the hard-sphere paradigm

Dyre

2016

J. Phys.: Condens. Matter

143

151

View full text Add to dashboard Cite

Section: Discussionmentioning

confidence: 99%

Section: The Van Der Waals Picture Of Liquidsmentioning

confidence: 99%

Simple liquids’ quasiuniversality and the hard-sphere paradigm

Dyre

2016

J. Phys.: Condens. Matter

143

151

View full text Add to dashboard Cite

“…The results obtained in these papers suggest that general idea explaining QC formation is the existence of two ore more interparticle length-scales. This idea is supported by the fact that effective interactions for metallic 16,17,18,19,20 and soft matter systems 21,22,23,24,25 are often described by multi-lengthscale potentials.…”

Section: Introductionmentioning

confidence: 99%

Universal self-assembly of one-component three-dimensional dodecagonal quasicrystals

Ryltsev

Chtchelkatchev

2017

Soft Matter

View full text Add to dashboard Cite

Using molecular dynamics simulations, we study computational self-assembly of one-component three-dimensional dodecagonal (12-fold) quasicrystals in systems with two-length-scale potentials. Existing criteria for three-dimensional quasicrystal formation are quite complicated and rather inconvenient for particle simulations. So to localize numerically the quasicrystal phase, one should usually simulate over a wide range of system parameters. We show how to universally localize the parameter values at which dodecagonal quasicrystal order may appear for a given particle system. For that purpose, we use a criterion recently proposed for predicting decagonal quasicrystal formation in one-component two-length-scale systems. The criterion is based on two dimensionless effective parameters describing the fluid structure which are extracted from the radial distribution function. The proposed method allows reduction of the time spent for searching the parameters favoring a certain solid structure for a given system. We show that the method works well for dodecagonal quasicrystals; this result is verified on four systems with different potentials: the Dzugutov potential, the oscillating potential which mimics metal interactions, the repulsive shoulder potential describing effective interactions for the core/shell model of colloids and the embedded-atom model potential for aluminum. Our results suggest that the mechanism of dodecagonal quasicrystal formation is universal for both metallic and soft-matter systems and it is based on competition between interparticle scales.

show abstract

“…Classical molecular dynamics (MD) is the main theoretical tool to study properties of glasses because it makes it possible to overcome the problems of analytical description of non-ordered condensed matter systems [33][34][35][36] and allows studying microscopic structure and dynamics covering sufficiently large time and spatial scales.…”

Section: A Simulations Detailsmentioning

confidence: 99%

Cooling rate dependence of simulated Cu64.5Zr35.5 metallic glass structure

Ryltsev

Klumov

Chtchelkatchev

et al. 2016

The Journal of Chemical Physics

View full text Add to dashboard Cite

Using molecular dynamics simulations with embedded atom model potential, we study structural evolution of Cu64.5Zr35.5 alloy during the cooling in a wide range of cooling rates γ ∈ (1.5 · 10 9 , 10 13 ) K/s. Investigating short-and medium-range order, we show that structure of Cu64.5Zr35.5 metallic glass essentially depends on cooling rate. In particular, a decrease of the cooling rate leads to a increase of abundances of both the icosahedral-like clusters and Frank-Kasper Z16 polyhedra. The amounts of these clusters in the glassy state drastically increase at the γmin = 1.5 · 10 9 K/s. Analysing the structure of the glass at γmin, we observe the formation of nano-sized crystalline grain of Cu2Zr intermetallic compound with the structure of Cu2Mg Laves phase. The structure of this compound is isomorphous with that for Cu5Zr intermetallic compound. Both crystal lattices consist of two type of clusters: Cu-centered 13-atom icosahedral-like cluster and Zr-centered 17-atom Frank-Kasper polyhedron Z16. That suggests the same structural motifs for the metallic glass and intermetallic compounds and explains the drastic increase of the abundances of these clusters observed at γmin.

show abstract

Thermodynamic perturbation theory in studies of metal melts

Cited by 31 publications

References 18 publications

Simple liquids’ quasiuniversality and the hard-sphere paradigm

Simple liquids’ quasiuniversality and the hard-sphere paradigm

Universal self-assembly of one-component three-dimensional dodecagonal quasicrystals

Cooling rate dependence of simulated Cu64.5Zr35.5 metallic glass structure

Contact Info

Product

Resources

About